8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C24H29N7O — CID 73386882

IUPAC8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
InChIKeyXTJZKALDRPVFSN-HNNXBMFYSA-N
MW431.54 g/mol
LogP5.02
Rot. Bonds6

About 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73386882) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73386882
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
InChIKeyXTJZKALDRPVFSN-HNNXBMFYSA-N
XLogP5.02
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73386882) is 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1.
What is the InChIKey of 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is XTJZKALDRPVFSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1.
What are the key properties of 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 431.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73386882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).