8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C24H29N7 — CID 90000858

IUPAC8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C24H29N7/c1-6-16-11-17(19-13-28-31(5)14-19)7-8-20(16)29-23-26-12-18-9-10-25-22(21(18)30-23)27-15-24(2,3)4/h7-14H,6,15H2,1-5H3,(H,25,27)(H,26,29,30)
InChIKeyXTQCXARPHLZHEE-UHFFFAOYSA-N
MW415.55 g/mol
LogP5.19
Rot. Bonds6

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

8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000858) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90000858
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Name8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C24H29N7/c1-6-16-11-17(19-13-28-31(5)14-19)7-8-20(16)29-23-26-12-18-9-10-25-22(21(18)30-23)27-15-24(2,3)4/h7-14H,6,15H2,1-5H3,(H,25,27)(H,26,29,30)
InChIKeyXTQCXARPHLZHEE-UHFFFAOYSA-N
XLogP5.19
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000858) is 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is CCc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is XTQCXARPHLZHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7/c1-6-16-11-17(19-13-28-31(5)14-19)7-8-20(16)29-23-26-12-18-9-10-25-22(21(18)30-23)27-15-24(2,3)4/h7-14H,6,15H2,1-5H3,(H,25,27)(H,26,29,30).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 415.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).