(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one

C22H22N8O — CID 135345246

IUPAC(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccncc1-c1cc2cc(Nc3cnn([C@H]4CCN(C)C4=O)c3)ncc2c(N)n1
InChIInChI=1S/C22H22N8O/c1-13-3-5-24-10-16(13)18-7-14-8-20(25-11-17(14)21(23)28-18)27-15-9-26-30(12-15)19-4-6-29(2)22(19)31/h3,5,7-12,19H,4,6H2,1-2H3,(H2,23,28)(H,25,27)/t19-/m0/s1
InChIKeyOHDGZMNZEKRDEA-IBGZPJMESA-N
MW414.47 g/mol
LogP2.93
Rot. Bonds4

About (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one

(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 135345246) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID135345246
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccncc1-c1cc2cc(Nc3cnn([C@H]4CCN(C)C4=O)c3)ncc2c(N)n1
InChIInChI=1S/C22H22N8O/c1-13-3-5-24-10-16(13)18-7-14-8-20(25-11-17(14)21(23)28-18)27-15-9-26-30(12-15)19-4-6-29(2)22(19)31/h3,5,7-12,19H,4,6H2,1-2H3,(H2,23,28)(H,25,27)/t19-/m0/s1
InChIKeyOHDGZMNZEKRDEA-IBGZPJMESA-N
XLogP2.93
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (CID 135345246) is (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is Cc1ccncc1-c1cc2cc(Nc3cnn([C@H]4CCN(C)C4=O)c3)ncc2c(N)n1.
What is the InChIKey of (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is OHDGZMNZEKRDEA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N8O/c1-13-3-5-24-10-16(13)18-7-14-8-20(25-11-17(14)21(23)28-18)27-15-9-26-30(12-15)19-4-6-29(2)22(19)31/h3,5,7-12,19H,4,6H2,1-2H3,(H2,23,28)(H,25,27)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 414.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 135345246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).