(7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C34H42FN9O — CID 178027270

About (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178027270) has the molecular formula C34H42FN9O and a molecular weight of 611.77 g/mol. Its IUPAC name is (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178027270
• Molecular Formula: C34H42FN9O
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.35
• IUPAC Name: (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](c1cccnc1N)N(C)c1nc(OCC2(CN3CCC3)CC2)nc2c1CN(C)[C@@]1(CCCc3c(F)cc(N)c(C#N)c31)C2
• InChI: InChI=1S/C34H42FN9O/c1-21(22-8-5-12-39-30(22)38)43(3)31-25-18-42(2)34(9-4-7-23-26(35)15-27(37)24(17-36)29(23)34)16-28(25)40-32(41-31)45-20-33(10-11-33)19-44-13-6-14-44/h5,8,12,15,21H,4,6-7,9-11,13-14,16,18-20,37H2,1-3H3,(H2,38,39)/t21-,34+/m1/s1
• InChIKey: INCUBBRJLHCSIF-IFXFPORBSA-N
• XLogP: 4.33
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178027270) is (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](c1cccnc1N)N(C)c1nc(OCC2(CN3CCC3)CC2)nc2c1CN(C)[C@@]1(CCCc3c(F)cc(N)c(C#N)c31)C2.

What is the InChIKey of (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is INCUBBRJLHCSIF-IFXFPORBSA-N. The full InChI is InChI=1S/C34H42FN9O/c1-21(22-8-5-12-39-30(22)38)43(3)31-25-18-42(2)34(9-4-7-23-26(35)15-27(37)24(17-36)29(23)34)16-28(25)40-32(41-31)45-20-33(10-11-33)19-44-13-6-14-44/h5,8,12,15,21H,4,6-7,9-11,13-14,16,18-20,37H2,1-3H3,(H2,38,39)/t21-,34+/m1/s1.

What are the key properties of (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 611.77 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4'-fluoro-6-methylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178027270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).