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

C31H32ClN9O2 — CID 144511288

IUPAC4-[8-amino-3-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCN4C)n4ccnc(N)c34)cc2)c1.O=Cc1ccnc(Cl)n1
InChIInChI=1S/C26H29N7O.C5H3ClN2O/c1-3-5-17-11-12-28-21(16-17)30-26(34)19-9-7-18(8-10-19)22-23-24(27)29-13-15-33(23)25(31-22)20-6-4-14-32(20)2;6-5-7-2-1-4(3-9)8-5/h7-13,15-16,20H,3-6,14H2,1-2H3,(H2,27,29)(H,28,30,34);1-3H
InChIKeyIMVAWPFUPUWLQF-UHFFFAOYSA-N
MW598.11 g/mol
LogP5.29
Rot. Bonds7

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

4-[8-amino-3-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde (PubChem CID 144511288) has the molecular formula C31H32ClN9O2 and a molecular weight of 598.11 g/mol. Its IUPAC name is 4-[8-amino-3-(1-methylpyrrolidin-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-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde
PubChem CID144511288
Molecular FormulaC31H32ClN9O2
Molecular Weight598.11 g/mol
Exact Mass597.24
IUPAC Name4-[8-amino-3-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCN4C)n4ccnc(N)c34)cc2)c1.O=Cc1ccnc(Cl)n1
InChIInChI=1S/C26H29N7O.C5H3ClN2O/c1-3-5-17-11-12-28-21(16-17)30-26(34)19-9-7-18(8-10-19)22-23-24(27)29-13-15-33(23)25(31-22)20-6-4-14-32(20)2;6-5-7-2-1-4(3-9)8-5/h7-13,15-16,20H,3-6,14H2,1-2H3,(H2,27,29)(H,28,30,34);1-3H
InChIKeyIMVAWPFUPUWLQF-UHFFFAOYSA-N
XLogP5.29
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.11
LogP ≤ 55.29
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-(1-methylpyrrolidin-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-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde (CID 144511288) is 4-[8-amino-3-(1-methylpyrrolidin-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-(1-methylpyrrolidin-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-(1-methylpyrrolidin-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(C4CCCN4C)n4ccnc(N)c34)cc2)c1.O=Cc1ccnc(Cl)n1.
What is the InChIKey of 4-[8-amino-3-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde?
The InChIKey is IMVAWPFUPUWLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O.C5H3ClN2O/c1-3-5-17-11-12-28-21(16-17)30-26(34)19-9-7-18(8-10-19)22-23-24(27)29-13-15-33(23)25(31-22)20-6-4-14-32(20)2;6-5-7-2-1-4(3-9)8-5/h7-13,15-16,20H,3-6,14H2,1-2H3,(H2,27,29)(H,28,30,34);1-3H.
What are the key properties of 4-[8-amino-3-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde?
4-[8-amino-3-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde has a molecular weight of 598.11 g/mol, XLogP of 5.29, 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-(1-methylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide;2-chloropyrimidine-4-carbaldehyde is sourced from PubChem (CID 144511288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).