5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C25H31ClFN7O — CID 44621311

IUPAC5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C25H31ClFN7O/c1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-5-18(6-4-17)34-7-9-35-10-8-34/h11-14,17-18H,3-10H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyKFWPNEPDIABOLZ-UHFFFAOYSA-N
MW500.02 g/mol
LogP5.45
Rot. Bonds6

About 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44621311) has the molecular formula C25H31ClFN7O and a molecular weight of 500.02 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44621311
Molecular FormulaC25H31ClFN7O
Molecular Weight500.02 g/mol
Exact Mass499.23
IUPAC Name5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C25H31ClFN7O/c1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-5-18(6-4-17)34-7-9-35-10-8-34/h11-14,17-18H,3-10H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyKFWPNEPDIABOLZ-UHFFFAOYSA-N
XLogP5.45
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44621311) is 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is KFWPNEPDIABOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN7O/c1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-5-18(6-4-17)34-7-9-35-10-8-34/h11-14,17-18H,3-10H2,1-2H3,(H3,28,29,30,31,32,33).
What are the key properties of 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 500.02 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44621311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).