4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide

C30H28ClN9O2 — CID 78131228

IUPAC4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCN4C(=O)c4ccnc(Cl)n4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C30H28ClN9O2/c1-2-4-18-10-12-33-23(17-18)37-28(41)20-8-6-19(7-9-20)24-25-26(32)34-14-16-40(25)27(38-24)22-5-3-15-39(22)29(42)21-11-13-35-30(31)36-21/h6-14,16-17,22H,2-5,15H2,1H3,(H2,32,34)(H,33,37,41)
InChIKeyUQZOMNCWKAVPLM-UHFFFAOYSA-N
MW582.07 g/mol
LogP5.00
Rot. Bonds7

About 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 78131228) has the molecular formula C30H28ClN9O2 and a molecular weight of 582.07 g/mol. Its IUPAC name is 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID78131228
Molecular FormulaC30H28ClN9O2
Molecular Weight582.07 g/mol
Exact Mass581.21
IUPAC Name4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCN4C(=O)c4ccnc(Cl)n4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C30H28ClN9O2/c1-2-4-18-10-12-33-23(17-18)37-28(41)20-8-6-19(7-9-20)24-25-26(32)34-14-16-40(25)27(38-24)22-5-3-15-39(22)29(42)21-11-13-35-30(31)36-21/h6-14,16-17,22H,2-5,15H2,1H3,(H2,32,34)(H,33,37,41)
InChIKeyUQZOMNCWKAVPLM-UHFFFAOYSA-N
XLogP5.00
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.07
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607582
4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90186161
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 71607802
4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 90186139
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71226325
4-[3-[1-(2-chloropyrimidine-4-carbonyl)piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78093616
4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123273568
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 78131228) is 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCN4C(=O)c4ccnc(Cl)n4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is UQZOMNCWKAVPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN9O2/c1-2-4-18-10-12-33-23(17-18)37-28(41)20-8-6-19(7-9-20)24-25-26(32)34-14-16-40(25)27(38-24)22-5-3-15-39(22)29(42)21-11-13-35-30(31)36-21/h6-14,16-17,22H,2-5,15H2,1H3,(H2,32,34)(H,33,37,41).
What are the key properties of 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 582.07 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 78131228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).