N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine

C24H29F2N7O2 — CID 175903100

IUPACN-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine
SMILESCc1nc(-c2cnn(C)c2CNc2nccc(OC3CC(F)(F)C3)n2)ncc1OC1CCCCC1
InChIInChI=1S/C24H29F2N7O2/c1-15-20(34-16-6-4-3-5-7-16)14-28-22(31-15)18-12-30-33(2)19(18)13-29-23-27-9-8-21(32-23)35-17-10-24(25,26)11-17/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3,(H,27,29,32)
InChIKeyNVHCRBOQIZAPDP-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.48
Rot. Bonds8

About N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine

N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine (PubChem CID 175903100) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine
PubChem CID175903100
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC NameN-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine
SMILESCc1nc(-c2cnn(C)c2CNc2nccc(OC3CC(F)(F)C3)n2)ncc1OC1CCCCC1
InChIInChI=1S/C24H29F2N7O2/c1-15-20(34-16-6-4-3-5-7-16)14-28-22(31-15)18-12-30-33(2)19(18)13-29-23-27-9-8-21(32-23)35-17-10-24(25,26)11-17/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3,(H,27,29,32)
InChIKeyNVHCRBOQIZAPDP-UHFFFAOYSA-N
XLogP4.48
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine?
The IUPAC name of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine (CID 175903100) is N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine.
What is the SMILES notation for N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine?
The canonical SMILES for N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine is Cc1nc(-c2cnn(C)c2CNc2nccc(OC3CC(F)(F)C3)n2)ncc1OC1CCCCC1.
What is the InChIKey of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine?
The InChIKey is NVHCRBOQIZAPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-15-20(34-16-6-4-3-5-7-16)14-28-22(31-15)18-12-30-33(2)19(18)13-29-23-27-9-8-21(32-23)35-17-10-24(25,26)11-17/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3,(H,27,29,32).
What are the key properties of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine?
N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine has a molecular weight of 485.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(3,3-difluorocyclobutyl)oxypyrimidin-2-amine is sourced from PubChem (CID 175903100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).