1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

C29H40N10O2 — CID 162490731

IUPAC1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C29H40N10O2/c40-29(34-23-9-14-39(15-10-23)18-24-3-1-2-12-30-24)33-22-6-4-21(5-7-22)32-28-31-13-8-26(36-28)35-27-17-25(37-38-27)20-11-16-41-19-20/h1-3,8,12-13,17,20-23H,4-7,9-11,14-16,18-19H2,(H2,33,34,40)(H3,31,32,35,36,37,38)
InChIKeyFSRGSFWEKCNOEQ-UHFFFAOYSA-N
MW560.71 g/mol
LogP3.53
Rot. Bonds9

About 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 162490731) has the molecular formula C29H40N10O2 and a molecular weight of 560.71 g/mol. Its IUPAC name is 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
PubChem CID162490731
Molecular FormulaC29H40N10O2
Molecular Weight560.71 g/mol
Exact Mass560.33
IUPAC Name1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C29H40N10O2/c40-29(34-23-9-14-39(15-10-23)18-24-3-1-2-12-30-24)33-22-6-4-21(5-7-22)32-28-31-13-8-26(36-28)35-27-17-25(37-38-27)20-11-16-41-19-20/h1-3,8,12-13,17,20-23H,4-7,9-11,14-16,18-19H2,(H2,33,34,40)(H3,31,32,35,36,37,38)
InChIKeyFSRGSFWEKCNOEQ-UHFFFAOYSA-N
XLogP3.53
TPSA145.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea
CID 162490726
phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687395
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
CID 163715457
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one
CID 163594369
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(1-cyclopropylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 171637789
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one
CID 163628097
[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175176525
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
CID 163732027
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
2-N,4-N-bis(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 117081882
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (CID 162490731) is 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)NC1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is FSRGSFWEKCNOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O2/c40-29(34-23-9-14-39(15-10-23)18-24-3-1-2-12-30-24)33-22-6-4-21(5-7-22)32-28-31-13-8-26(36-28)35-27-17-25(37-38-27)20-11-16-41-19-20/h1-3,8,12-13,17,20-23H,4-7,9-11,14-16,18-19H2,(H2,33,34,40)(H3,31,32,35,36,37,38).
What are the key properties of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 560.71 g/mol, XLogP of 3.53, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 162490731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).