4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde

C32H34ClN9O2 — CID 144511264

IUPAC4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C)n4ccnc(N)c34)cc2)c1.O=Cc1ccnc(Cl)n1
InChIInChI=1S/C27H31N7O.C5H3ClN2O/c1-3-6-18-12-13-29-22(17-18)31-27(35)20-10-8-19(9-11-20)23-24-25(28)30-14-16-34(24)26(32-23)21-7-4-5-15-33(21)2;6-5-7-2-1-4(3-9)8-5/h8-14,16-17,21H,3-7,15H2,1-2H3,(H2,28,30)(H,29,31,35);1-3H/t21-;/m0./s1
InChIKeyDOMLUNMAPLQWBN-BOXHHOBZSA-N
MW612.14 g/mol
LogP5.68
Rot. Bonds7

About 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde

4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde (PubChem CID 144511264) has the molecular formula C32H34ClN9O2 and a molecular weight of 612.14 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde
PubChem CID144511264
Molecular FormulaC32H34ClN9O2
Molecular Weight612.14 g/mol
Exact Mass611.25
IUPAC Name4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C)n4ccnc(N)c34)cc2)c1.O=Cc1ccnc(Cl)n1
InChIInChI=1S/C27H31N7O.C5H3ClN2O/c1-3-6-18-12-13-29-22(17-18)31-27(35)20-10-8-19(9-11-20)23-24-25(28)30-14-16-34(24)26(32-23)21-7-4-5-15-33(21)2;6-5-7-2-1-4(3-9)8-5/h8-14,16-17,21H,3-7,15H2,1-2H3,(H2,28,30)(H,29,31,35);1-3H/t21-;/m0./s1
InChIKeyDOMLUNMAPLQWBN-BOXHHOBZSA-N
XLogP5.68
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.14
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde?
The IUPAC name of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde (CID 144511264) is 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde is CCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C)n4ccnc(N)c34)cc2)c1.O=Cc1ccnc(Cl)n1.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde?
The InChIKey is DOMLUNMAPLQWBN-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H31N7O.C5H3ClN2O/c1-3-6-18-12-13-29-22(17-18)31-27(35)20-10-8-19(9-11-20)23-24-25(28)30-14-16-34(24)26(32-23)21-7-4-5-15-33(21)2;6-5-7-2-1-4(3-9)8-5/h8-14,16-17,21H,3-7,15H2,1-2H3,(H2,28,30)(H,29,31,35);1-3H/t21-;/m0./s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde?
4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde has a molecular weight of 612.14 g/mol, XLogP of 5.68, 7 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-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde is sourced from PubChem (CID 144511264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).