[4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone

C27H29ClN6O2 — CID 143469577

IUPAC[4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone
SMILESC/C=C\c1[nH]c(-c2nc(C3CCN(C(=O)c4ccc(Cl)c(OC)c4)CC3)n3ccnc(N)c23)cc1C
InChIInChI=1S/C27H29ClN6O2/c1-4-5-20-16(2)14-21(31-20)23-24-25(29)30-10-13-34(24)26(32-23)17-8-11-33(12-9-17)27(35)18-6-7-19(28)22(15-18)36-3/h4-7,10,13-15,17,31H,8-9,11-12H2,1-3H3,(H2,29,30)/b5-4-
InChIKeyQTNBJUVPHSUQCU-PLNGDYQASA-N
MW505.02 g/mol
LogP5.33
Rot. Bonds5

About [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone

[4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone (PubChem CID 143469577) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone
PubChem CID143469577
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name[4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone
SMILESC/C=C\c1[nH]c(-c2nc(C3CCN(C(=O)c4ccc(Cl)c(OC)c4)CC3)n3ccnc(N)c23)cc1C
InChIInChI=1S/C27H29ClN6O2/c1-4-5-20-16(2)14-21(31-20)23-24-25(29)30-10-13-34(24)26(32-23)17-8-11-33(12-9-17)27(35)18-6-7-19(28)22(15-18)36-3/h4-7,10,13-15,17,31H,8-9,11-12H2,1-3H3,(H2,29,30)/b5-4-
InChIKeyQTNBJUVPHSUQCU-PLNGDYQASA-N
XLogP5.33
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
3-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11068509
[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 45381802
6-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}phenoxy)isoindolin-1-one
CID 57415414
5-[2-Chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
CID 57415415
4-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}phenoxy)isoindolin-1-one
CID 57415418
N-(tert-butyl)-3-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}phenoxy)benzamide
CID 57496700
5-chloro-2-[[5-(2,4-dichloro-5-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine
CID 137368582
2-[[5-(2,4-dichloro-5-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-5-fluoro-1H-imidazo[4,5-b]pyridine
CID 137368937
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
CID 151731425
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide
CID 76900675
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76900862

Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone?
The IUPAC name of [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone (CID 143469577) is [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone is C/C=C\c1[nH]c(-c2nc(C3CCN(C(=O)c4ccc(Cl)c(OC)c4)CC3)n3ccnc(N)c23)cc1C.
What is the InChIKey of [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone?
The InChIKey is QTNBJUVPHSUQCU-PLNGDYQASA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-4-5-20-16(2)14-21(31-20)23-24-25(29)30-10-13-34(24)26(32-23)17-8-11-33(12-9-17)27(35)18-6-7-19(28)22(15-18)36-3/h4-7,10,13-15,17,31H,8-9,11-12H2,1-3H3,(H2,29,30)/b5-4-.
What are the key properties of [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone?
[4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone has a molecular weight of 505.02 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-1-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 143469577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).