1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol

C22H26N6O — CID 143436235

IUPAC1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
SMILESCc1cc(Nc2cc(N3CCCC(O)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIInChI=1S/C22H26N6O/c1-16-14-21(27-26-16)24-20-15-22(28-12-5-8-18(29)11-13-28)25-19(23-20)10-9-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,18,29H,5,8,11-13H2,1H3,(H2,23,24,25,26,27)/b10-9+
InChIKeyKMIAOARYYUMKFZ-MDZDMXLPSA-N
MW390.49 g/mol
LogP3.77
Rot. Bonds5

About 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol

1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol (PubChem CID 143436235) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
PubChem CID143436235
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
SMILESCc1cc(Nc2cc(N3CCCC(O)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIInChI=1S/C22H26N6O/c1-16-14-21(27-26-16)24-20-15-22(28-12-5-8-18(29)11-13-28)25-19(23-20)10-9-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,18,29H,5,8,11-13H2,1H3,(H2,23,24,25,26,27)/b10-9+
InChIKeyKMIAOARYYUMKFZ-MDZDMXLPSA-N
XLogP3.77
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol with MolForge

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
(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
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
CID 67429194
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
CID 91544778
(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 89366104
4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-(2-morpholin-4-ylethyl)-2-(2-phenylethenyl)pyrimidine-4,6-diamine
CID 91499361
6-(azetidin-1-yl)-2-cyclohexyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 24991599
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
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
4-(benzenesulfonyl)-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyridin-2-amine
CID 144988154

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol?
The IUPAC name of 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol (CID 143436235) is 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol.
What is the SMILES notation for 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol?
The canonical SMILES for 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol is Cc1cc(Nc2cc(N3CCCC(O)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1.
What is the InChIKey of 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol?
The InChIKey is KMIAOARYYUMKFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-14-21(27-26-16)24-20-15-22(28-12-5-8-18(29)11-13-28)25-19(23-20)10-9-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,18,29H,5,8,11-13H2,1H3,(H2,23,24,25,26,27)/b10-9+.
What are the key properties of 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol?
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol has a molecular weight of 390.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol is sourced from PubChem (CID 143436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).