6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C24H25F2N7O3 — CID 135180421

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(NC4CCOC4)nc3c(NCc3cnn(C)c3)n2)c1F
InChIInChI=1S/C24H25F2N7O3/c1-33-11-13(9-29-33)8-27-23-22-14(10-28-24(32-22)30-15-4-5-36-12-15)6-16(31-23)19-20(25)17(34-2)7-18(35-3)21(19)26/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,27,31)(H,28,30,32)
InChIKeyVRNHXZGQSUSEGD-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.53
Rot. Bonds8

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180421) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180421
Molecular FormulaC24H25F2N7O3
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(NC4CCOC4)nc3c(NCc3cnn(C)c3)n2)c1F
InChIInChI=1S/C24H25F2N7O3/c1-33-11-13(9-29-33)8-27-23-22-14(10-28-24(32-22)30-15-4-5-36-12-15)6-16(31-23)19-20(25)17(34-2)7-18(35-3)21(19)26/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,27,31)(H,28,30,32)
InChIKeyVRNHXZGQSUSEGD-UHFFFAOYSA-N
XLogP3.53
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180421) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(F)c(-c2cc3cnc(NC4CCOC4)nc3c(NCc3cnn(C)c3)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is VRNHXZGQSUSEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c1-33-11-13(9-29-33)8-27-23-22-14(10-28-24(32-22)30-15-4-5-36-12-15)6-16(31-23)19-20(25)17(34-2)7-18(35-3)21(19)26/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,27,31)(H,28,30,32).
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 497.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).