2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C23H29N9 — CID 58264011

IUPAC2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESC=Cc1nccn1CC#CCCc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H29N9/c1-4-22-24-9-11-31(22)10-7-5-6-8-19-25-20(26-21-16-18(2)28-29-21)17-23(27-19)32-14-12-30(3)13-15-32/h4,9,11,16-17H,1,6,8,10,12-15H2,2-3H3,(H2,25,26,27,28,29)
InChIKeyZCOVLAOWFYZGQV-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.48
Rot. Bonds7

About 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 58264011) has the molecular formula C23H29N9 and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID58264011
Molecular FormulaC23H29N9
Molecular Weight431.55 g/mol
Exact Mass431.25
IUPAC Name2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESC=Cc1nccn1CC#CCCc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H29N9/c1-4-22-24-9-11-31(22)10-7-5-6-8-19-25-20(26-21-16-18(2)28-29-21)17-23(27-19)32-14-12-30(3)13-15-32/h4,9,11,16-17H,1,6,8,10,12-15H2,2-3H3,(H2,25,26,27,28,29)
InChIKeyZCOVLAOWFYZGQV-UHFFFAOYSA-N
XLogP2.48
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 110096682
1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
CID 58264021
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
2-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25125406
5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
CID 58264148
2-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
CID 158429950
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138665084
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 25128353
[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 124981518
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 125009366
2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138633763

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 58264011) is 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is C=Cc1nccn1CC#CCCc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is ZCOVLAOWFYZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9/c1-4-22-24-9-11-31(22)10-7-5-6-8-19-25-20(26-21-16-18(2)28-29-21)17-23(27-19)32-14-12-30(3)13-15-32/h4,9,11,16-17H,1,6,8,10,12-15H2,2-3H3,(H2,25,26,27,28,29).
What are the key properties of 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 431.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 58264011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).