3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide

C27H31N9O2 — CID 66806590

IUPAC3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
SMILESCc1cccc2cc(CNC(=O)c3nccnc3N)c(N3CCCN(C(=O)Cn4ccnc4C)CC3)nc12
InChIInChI=1S/C27H31N9O2/c1-18-5-3-6-20-15-21(16-32-27(38)24-25(28)31-8-7-30-24)26(33-23(18)20)35-11-4-10-34(13-14-35)22(37)17-36-12-9-29-19(36)2/h3,5-9,12,15H,4,10-11,13-14,16-17H2,1-2H3,(H2,28,31)(H,32,38)
InChIKeyYEBBWGWMJWUNSY-UHFFFAOYSA-N
MW513.61 g/mol
LogP2.09
Rot. Bonds6

About 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide

3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide (PubChem CID 66806590) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
PubChem CID66806590
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
SMILESCc1cccc2cc(CNC(=O)c3nccnc3N)c(N3CCCN(C(=O)Cn4ccnc4C)CC3)nc12
InChIInChI=1S/C27H31N9O2/c1-18-5-3-6-20-15-21(16-32-27(38)24-25(28)31-8-7-30-24)26(33-23(18)20)35-11-4-10-34(13-14-35)22(37)17-36-12-9-29-19(36)2/h3,5-9,12,15H,4,10-11,13-14,16-17H2,1-2H3,(H2,28,31)(H,32,38)
InChIKeyYEBBWGWMJWUNSY-UHFFFAOYSA-N
XLogP2.09
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
CID 56945079
3-amino-N-[[8-methyl-2-[methyl-[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]quinolin-3-yl]methyl]pyrazine-2-carboxamide
CID 56944985
3-amino-N-[[8-methyl-2-(2-pyridin-2-ylethylamino)quinolin-3-yl]methyl]pyrazine-2-carboxamide
CID 66800040
(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide
CID 129190990
2-(2-methylimidazol-1-yl)-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154735843
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72925608
(2-chloro-8-methylquinolin-3-yl)methanol;(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methanol
CID 90281763
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 90533764
5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 143963947
2-(2-methylimidazol-1-yl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 127246352
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 1451824

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide (CID 66806590) is 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide is Cc1cccc2cc(CNC(=O)c3nccnc3N)c(N3CCCN(C(=O)Cn4ccnc4C)CC3)nc12.
What is the InChIKey of 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is YEBBWGWMJWUNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-18-5-3-6-20-15-21(16-32-27(38)24-25(28)31-8-7-30-24)26(33-23(18)20)35-11-4-10-34(13-14-35)22(37)17-36-12-9-29-19(36)2/h3,5-9,12,15H,4,10-11,13-14,16-17H2,1-2H3,(H2,28,31)(H,32,38).
What are the key properties of 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[8-methyl-2-[4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 66806590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).