8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C24H29N7O — CID 73386781

IUPAC8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-15-18(13-31(5)30-15)16-7-8-19(20(11-16)32-6)28-23-26-12-17-9-10-25-22(21(17)29-23)27-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,27)(H,26,28,29)
InChIKeyLEVJITMIUUMAFY-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.94
Rot. Bonds6

About 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73386781) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73386781
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-15-18(13-31(5)30-15)16-7-8-19(20(11-16)32-6)28-23-26-12-17-9-10-25-22(21(17)29-23)27-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,27)(H,26,28,29)
InChIKeyLEVJITMIUUMAFY-UHFFFAOYSA-N
XLogP4.94
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73386781) is 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is LEVJITMIUUMAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15-18(13-31(5)30-15)16-7-8-19(20(11-16)32-6)28-23-26-12-17-9-10-25-22(21(17)29-23)27-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,27)(H,26,28,29).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 431.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73386781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).