1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea

C32H33FN10O3 — CID 153347563

IUPAC1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3F)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H33FN10O3/c1-45-31-37-16-23(17-38-31)20-6-11-28(35-13-20)43(32(44)39-14-21-4-2-3-5-27(21)33)26-9-7-24(8-10-26)41-30-36-15-22(12-34)29(42-30)40-25-18-46-19-25/h2-6,11,13,15-17,24-26H,7-10,14,18-19H2,1H3,(H,39,44)(H2,36,40,41,42)
InChIKeyJYMHCRQEULWZTA-UHFFFAOYSA-N
MW624.68 g/mol
LogP4.30
Rot. Bonds10

About 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea

1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 153347563) has the molecular formula C32H33FN10O3 and a molecular weight of 624.68 g/mol. Its IUPAC name is 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
PubChem CID153347563
Molecular FormulaC32H33FN10O3
Molecular Weight624.68 g/mol
Exact Mass624.27
IUPAC Name1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3F)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H33FN10O3/c1-45-31-37-16-23(17-38-31)20-6-11-28(35-13-20)43(32(44)39-14-21-4-2-3-5-27(21)33)26-9-7-24(8-10-26)41-30-36-15-22(12-34)29(42-30)40-25-18-46-19-25/h2-6,11,13,15-17,24-26H,7-10,14,18-19H2,1H3,(H,39,44)(H2,36,40,41,42)
InChIKeyJYMHCRQEULWZTA-UHFFFAOYSA-N
XLogP4.30
TPSA163.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 153347563) is 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3F)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1.
What is the InChIKey of 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The InChIKey is JYMHCRQEULWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN10O3/c1-45-31-37-16-23(17-38-31)20-6-11-28(35-13-20)43(32(44)39-14-21-4-2-3-5-27(21)33)26-9-7-24(8-10-26)41-30-36-15-22(12-34)29(42-30)40-25-18-46-19-25/h2-6,11,13,15-17,24-26H,7-10,14,18-19H2,1H3,(H,39,44)(H2,36,40,41,42).
What are the key properties of 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 624.68 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-[(2-fluorophenyl)methyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 153347563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).