1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C25H31N7O — CID 122475129

IUPAC1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cn23)C1
InChIInChI=1S/C25H31N7O/c1-3-24(33)31-10-4-5-19(17-31)25-27-16-22-15-26-23(18-32(22)25)28-20-6-8-21(9-7-20)30-13-11-29(2)12-14-30/h3,6-9,15-16,18-19,28H,1,4-5,10-14,17H2,2H3
InChIKeyYPBBUVFGJBFZGE-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122475129) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID122475129
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cn23)C1
InChIInChI=1S/C25H31N7O/c1-3-24(33)31-10-4-5-19(17-31)25-27-16-22-15-26-23(18-32(22)25)28-20-6-8-21(9-7-20)30-13-11-29(2)12-14-30/h3,6-9,15-16,18-19,28H,1,4-5,10-14,17H2,2H3
InChIKeyYPBBUVFGJBFZGE-UHFFFAOYSA-N
XLogP3.12
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109175747
(4-methylpiperazin-1-yl)-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109154661
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
1-[3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073659
7-[4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712889
1-[3-[8-[(5-morpholin-4-yl-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 118456708
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748035
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
CID 122474947
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 122475129) is 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cn23)C1.
What is the InChIKey of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YPBBUVFGJBFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-3-24(33)31-10-4-5-19(17-31)25-27-16-22-15-26-23(18-32(22)25)28-20-6-8-21(9-7-20)30-13-11-29(2)12-14-30/h3,6-9,15-16,18-19,28H,1,4-5,10-14,17H2,2H3.
What are the key properties of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 445.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122475129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).