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

C44H42N16O2 — CID 142447288

IUPAC(3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccncc1-c1cc2cc(Nc3cnn(C4CCN(CNc5nc(-c6cnccc6C)cc6cc(Nc7cnn([C@H]8CCN(C)C8=O)c7)ncc56)C4=O)c3)ncc2c(N)n1
InChIInChI=1S/C44H42N16O2/c1-25-4-8-46-18-31(25)35-12-27-14-39(48-20-33(27)41(45)55-35)53-30-17-52-60(23-30)38-7-11-58(44(38)62)24-50-42-34-21-49-40(15-28(34)13-36(56-42)32-19-47-9-5-26(32)2)54-29-16-51-59(22-29)37-6-10-57(3)43(37)61/h4-5,8-9,12-23,37-38H,6-7,10-11,24H2,1-3H3,(H2,45,55)(H,48,53)(H,49,54)(H,50,56)/t37-,38?/m0/s1
InChIKeyCKURGNSQJIMOLM-AIQPRDSRSA-N
MW826.93 g/mol
LogP6.02
Rot. Bonds11

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

(3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 142447288) has the molecular formula C44H42N16O2 and a molecular weight of 826.93 g/mol. Its IUPAC name is (3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-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-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID142447288
Molecular FormulaC44H42N16O2
Molecular Weight826.93 g/mol
Exact Mass826.37
IUPAC Name(3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccncc1-c1cc2cc(Nc3cnn(C4CCN(CNc5nc(-c6cnccc6C)cc6cc(Nc7cnn([C@H]8CCN(C)C8=O)c7)ncc56)C4=O)c3)ncc2c(N)n1
InChIInChI=1S/C44H42N16O2/c1-25-4-8-46-18-31(25)35-12-27-14-39(48-20-33(27)41(45)55-35)53-30-17-52-60(23-30)38-7-11-58(44(38)62)24-50-42-34-21-49-40(15-28(34)13-36(56-42)32-19-47-9-5-26(32)2)54-29-16-51-59(22-29)37-6-10-57(3)43(37)61/h4-5,8-9,12-23,37-38H,6-7,10-11,24H2,1-3H3,(H2,45,55)(H,48,53)(H,49,54)(H,50,56)/t37-,38?/m0/s1
InChIKeyCKURGNSQJIMOLM-AIQPRDSRSA-N
XLogP6.02
TPSA215.71 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Launch Full Analysis

Related Compounds

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US10300056, Example 1
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7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
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2,5-dimethyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrazole-3-carboxamide
CID 67128132
N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]-2,7-naphthyridin-3-yl]-1-propan-2-ylpyrazole-4-carboxamide
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2-(4-methylpiperazin-1-yl)-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]pyridine-4-carboxamide
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2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-N-[3-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138590697
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2-[4-[[8-amino-6-(4-methyl-3-pyridyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-N,N,2-trimethyl-propanamide
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(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpiperidin-2-one
CID 135344761
(3R)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
CID 135344778

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-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-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (CID 142447288) is (3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-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-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-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-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is Cc1ccncc1-c1cc2cc(Nc3cnn(C4CCN(CNc5nc(-c6cnccc6C)cc6cc(Nc7cnn([C@H]8CCN(C)C8=O)c7)ncc56)C4=O)c3)ncc2c(N)n1.
What is the InChIKey of (3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is CKURGNSQJIMOLM-AIQPRDSRSA-N. The full InChI is InChI=1S/C44H42N16O2/c1-25-4-8-46-18-31(25)35-12-27-14-39(48-20-33(27)41(45)55-35)53-30-17-52-60(23-30)38-7-11-58(44(38)62)24-50-42-34-21-49-40(15-28(34)13-36(56-42)32-19-47-9-5-26(32)2)54-29-16-51-59(22-29)37-6-10-57(3)43(37)61/h4-5,8-9,12-23,37-38H,6-7,10-11,24H2,1-3H3,(H2,45,55)(H,48,53)(H,49,54)(H,50,56)/t37-,38?/m0/s1.
What are the key properties of (3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
(3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 826.93 g/mol, XLogP of 6.02, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[8-[[3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-2-oxopyrrolidin-1-yl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 142447288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).