(1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)

C128H139N33O5 — CID 157182644

About (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)

(1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide) (PubChem CID 157182644) has the molecular formula C128H139N33O5 and a molecular weight of 2219.75 g/mol. Its IUPAC name is (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide).

Molecular Properties

• Compound Name: (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)
• PubChem CID: 157182644
• Molecular Formula: C128H139N33O5
• Molecular Weight: 2219.75 g/mol
• Exact Mass: 2218.16
• IUPAC Name: (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)
• SMILES: C=C1C=CC=CN1[C@@H](C)c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)n1.C=C1C=CC=CN1[C@H](C)c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)n1.Cc1c(N)cccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)n1.Cc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CCC2(C)C.Cc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CCC2(C)C
• InChI: InChI=1S/2C26H30N8O.2C26H27N5O.C24H25N7O/c2*1-16(2)32-10-8-20-13-24(31-34(20)15-25(32)35)30-23-12-19-11-22(29-26(27)21(19)14-28-23)18(4)33-9-6-5-7-17(33)3;2*1-14-4-5-20-17(6-8-26(20,2)3)23(14)21-11-16-12-22(29-13-19(16)24(28)30-21)31-25(32)18-10-15(18)7-9-27;1-12-16(5-4-6-18(12)25)19-7-14-8-20(27-10-17(14)23(26)29-19)30-24(32)22-13(2)21(22)15-9-28-31(3)11-15/h2*5-7,9,11-14,16,18H,3,8,10,15H2,1-2,4H3,(H2,27,29)(H,28,30,31);2*4-5,11-13,15,18H,6-8,10H2,1-3H3,(H2,28,30)(H,29,31,32);4-11,13,21-22H,25H2,1-3H3,(H2,26,29)(H,27,30,32)/t2*18-;2*15-,18-;13-,21+,22-/m10000/s1
• InChIKey: AOSZOBKQVVYHFY-ZMGFRQBESA-N
• XLogP: 21.10
• TPSA: 544.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.75
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)?

The IUPAC name of (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide) (CID 157182644) is (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide).

What is the SMILES notation for (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)?

The canonical SMILES for (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide) is C=C1C=CC=CN1[C@@H](C)c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)n1.C=C1C=CC=CN1[C@H](C)c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)n1.Cc1c(N)cccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)n1.Cc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CCC2(C)C.Cc1ccc2c(c1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4CC#N)ncc3c(N)n1)CCC2(C)C.

What is the InChIKey of (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)?

The InChIKey is AOSZOBKQVVYHFY-ZMGFRQBESA-N. The full InChI is InChI=1S/2C26H30N8O.2C26H27N5O.C24H25N7O/c2*1-16(2)32-10-8-20-13-24(31-34(20)15-25(32)35)30-23-12-19-11-22(29-26(27)21(19)14-28-23)18(4)33-9-6-5-7-17(33)3;2*1-14-4-5-20-17(6-8-26(20,2)3)23(14)21-11-16-12-22(29-13-19(16)24(28)30-21)31-25(32)18-10-15(18)7-9-27;1-12-16(5-4-6-18(12)25)19-7-14-8-20(27-10-17(14)23(26)29-19)30-24(32)22-13(2)21(22)15-9-28-31(3)11-15/h2*5-7,9,11-14,16,18H,3,8,10,15H2,1-2,4H3,(H2,27,29)(H,28,30,31);2*4-5,11-13,15,18H,6-8,10H2,1-3H3,(H2,28,30)(H,29,31,32);4-11,13,21-22H,25H2,1-3H3,(H2,26,29)(H,27,30,32)/t2*18-;2*15-,18-;13-,21+,22-/m10000/s1.

What are the key properties of (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide)?

(1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide) has a molecular weight of 2219.75 g/mol, XLogP of 21.10, 22 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S)-N-[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;2-[[8-amino-6-[(1S)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-methylidene-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;bis(cis-(1S,2R)-N-[8-amino-6-(1,1,5-trimethyl-2,3-dihydroinden-4-yl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide) is sourced from PubChem (CID 157182644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).