2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

C24H29F2N7O2 — CID 160666996

IUPAC2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)(C)CNc1nc(C)cc2c1NC(N)(c1ccc(-c3cnn(C)c3)cc1OC(F)F)N=C2
InChIInChI=1S/C24H29F2N7O2/c1-14-8-16-10-29-24(27,32-20(16)21(31-14)28-13-23(2,3)34-5)18-7-6-15(9-19(18)35-22(25)26)17-11-30-33(4)12-17/h6-12,22,32H,13,27H2,1-5H3,(H,28,31)
InChIKeyRMKYRKWIQXRQNO-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.84
Rot. Bonds8

About 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 160666996) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID160666996
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)(C)CNc1nc(C)cc2c1NC(N)(c1ccc(-c3cnn(C)c3)cc1OC(F)F)N=C2
InChIInChI=1S/C24H29F2N7O2/c1-14-8-16-10-29-24(27,32-20(16)21(31-14)28-13-23(2,3)34-5)18-7-6-15(9-19(18)35-22(25)26)17-11-30-33(4)12-17/h6-12,22,32H,13,27H2,1-5H3,(H,28,31)
InChIKeyRMKYRKWIQXRQNO-UHFFFAOYSA-N
XLogP3.84
TPSA111.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (CID 160666996) is 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is COC(C)(C)CNc1nc(C)cc2c1NC(N)(c1ccc(-c3cnn(C)c3)cc1OC(F)F)N=C2.
What is the InChIKey of 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is RMKYRKWIQXRQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-14-8-16-10-29-24(27,32-20(16)21(31-14)28-13-23(2,3)34-5)18-7-6-15(9-19(18)35-22(25)26)17-11-30-33(4)12-17/h6-12,22,32H,13,27H2,1-5H3,(H,28,31).
What are the key properties of 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 485.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 160666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).