1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea

C36H43F2N9O3 — CID 86567922

IUPAC1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(N4CCOCC4)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C36H43F2N9O3/c1-3-50-26-19-28(37)27(29(38)20-26)21-47-31(23-9-10-23)22(2)30(45-47)33-42-34(40-25-11-13-39-14-12-25)32(46-15-17-49-18-16-46)35(43-33)44-36(48)41-24-7-5-4-6-8-24/h11-14,19-20,23-24H,3-10,15-18,21H2,1-2H3,(H3,39,40,41,42,43,44,48)
InChIKeyICTKDHQYBPSKCG-UHFFFAOYSA-N
MW687.80 g/mol
LogP6.68
Rot. Bonds11

About 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea

1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea (PubChem CID 86567922) has the molecular formula C36H43F2N9O3 and a molecular weight of 687.80 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea
PubChem CID86567922
Molecular FormulaC36H43F2N9O3
Molecular Weight687.80 g/mol
Exact Mass687.35
IUPAC Name1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(N4CCOCC4)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C36H43F2N9O3/c1-3-50-26-19-28(37)27(29(38)20-26)21-47-31(23-9-10-23)22(2)30(45-47)33-42-34(40-25-11-13-39-14-12-25)32(46-15-17-49-18-16-46)35(43-33)44-36(48)41-24-7-5-4-6-8-24/h11-14,19-20,23-24H,3-10,15-18,21H2,1-2H3,(H3,39,40,41,42,43,44,48)
InChIKeyICTKDHQYBPSKCG-UHFFFAOYSA-N
XLogP6.68
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea (CID 86567922) is 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea is CCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(N4CCOCC4)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea?
The InChIKey is ICTKDHQYBPSKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N9O3/c1-3-50-26-19-28(37)27(29(38)20-26)21-47-31(23-9-10-23)22(2)30(45-47)33-42-34(40-25-11-13-39-14-12-25)32(46-15-17-49-18-16-46)35(43-33)44-36(48)41-24-7-5-4-6-8-24/h11-14,19-20,23-24H,3-10,15-18,21H2,1-2H3,(H3,39,40,41,42,43,44,48).
What are the key properties of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea?
1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea has a molecular weight of 687.80 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 86567922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).