4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

C28H24ClN9O3 — CID 90186232

IUPAC4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESCOc1cc(-c2nc([C@@H]3CCCN3C(=O)c3ccnc(Cl)n3)n3ccnc(N)c23)ccc1C(=O)Nc1ccccn1
InChIInChI=1S/C28H24ClN9O3/c1-41-20-15-16(7-8-17(20)26(39)35-21-6-2-3-10-31-21)22-23-24(30)32-12-14-38(23)25(36-22)19-5-4-13-37(19)27(40)18-9-11-33-28(29)34-18/h2-3,6-12,14-15,19H,4-5,13H2,1H3,(H2,30,32)(H,31,35,39)/t19-/m0/s1
InChIKeyWAYHEXKNTFNSSB-IBGZPJMESA-N
MW570.01 g/mol
LogP4.06
Rot. Bonds6

About 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 90186232) has the molecular formula C28H24ClN9O3 and a molecular weight of 570.01 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
PubChem CID90186232
Molecular FormulaC28H24ClN9O3
Molecular Weight570.01 g/mol
Exact Mass569.17
IUPAC Name4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESCOc1cc(-c2nc([C@@H]3CCCN3C(=O)c3ccnc(Cl)n3)n3ccnc(N)c23)ccc1C(=O)Nc1ccccn1
InChIInChI=1S/C28H24ClN9O3/c1-41-20-15-16(7-8-17(20)26(39)35-21-6-2-3-10-31-21)22-23-24(30)32-12-14-38(23)25(36-22)19-5-4-13-37(19)27(40)18-9-11-33-28(29)34-18/h2-3,6-12,14-15,19H,4-5,13H2,1H3,(H2,30,32)(H,31,35,39)/t19-/m0/s1
InChIKeyWAYHEXKNTFNSSB-IBGZPJMESA-N
XLogP4.06
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (CID 90186232) is 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is COc1cc(-c2nc([C@@H]3CCCN3C(=O)c3ccnc(Cl)n3)n3ccnc(N)c23)ccc1C(=O)Nc1ccccn1.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The InChIKey is WAYHEXKNTFNSSB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24ClN9O3/c1-41-20-15-16(7-8-17(20)26(39)35-21-6-2-3-10-31-21)22-23-24(30)32-12-14-38(23)25(36-22)19-5-4-13-37(19)27(40)18-9-11-33-28(29)34-18/h2-3,6-12,14-15,19H,4-5,13H2,1H3,(H2,30,32)(H,31,35,39)/t19-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 570.01 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 90186232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).