1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C22H28FN9O — CID 58975989

IUPAC1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(NC2CCCCC2)ncn1
InChIInChI=1S/C22H28FN9O/c23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15/h6-7,12-15H,1-5,8-11H2,(H,25,26,27)(H3,24,28,29,30)
InChIKeyCSHKTHPDLKXYCZ-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.10
Rot. Bonds6

About 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58975989) has the molecular formula C22H28FN9O and a molecular weight of 453.53 g/mol. Its IUPAC name is 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58975989
Molecular FormulaC22H28FN9O
Molecular Weight453.53 g/mol
Exact Mass453.24
IUPAC Name1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(NC2CCCCC2)ncn1
InChIInChI=1S/C22H28FN9O/c23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15/h6-7,12-15H,1-5,8-11H2,(H,25,26,27)(H3,24,28,29,30)
InChIKeyCSHKTHPDLKXYCZ-UHFFFAOYSA-N
XLogP3.10
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 58975989) is 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(NC2CCCCC2)ncn1.
What is the InChIKey of 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is CSHKTHPDLKXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN9O/c23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15/h6-7,12-15H,1-5,8-11H2,(H,25,26,27)(H3,24,28,29,30).
What are the key properties of 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 453.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58975989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).