2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C25H31N7O2 — CID 122451837

IUPAC2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCOc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1
InChIInChI=1S/C25H31N7O2/c1-7-34-21-12-17(19-14-32(5)31-16(19)2)8-9-20(21)29-24-27-13-18-10-11-26-23(22(18)30-24)28-15-25(3,4)33-6/h8-14H,7,15H2,1-6H3,(H,26,28)(H,27,29,30)
InChIKeyMGSGOFPRQOCTNA-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.71
Rot. Bonds9

About 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine

2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 122451837) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID122451837
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCCOc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1
InChIInChI=1S/C25H31N7O2/c1-7-34-21-12-17(19-14-32(5)31-16(19)2)8-9-20(21)29-24-27-13-18-10-11-26-23(22(18)30-24)28-15-25(3,4)33-6/h8-14H,7,15H2,1-6H3,(H,26,28)(H,27,29,30)
InChIKeyMGSGOFPRQOCTNA-UHFFFAOYSA-N
XLogP4.71
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine
CID 157409467
8-N-(3-methoxy-2,2-dimethylpropyl)-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386983
2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-N-[(3-methyloxolan-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386892
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90001440
2-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387151
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methyltriazol-4-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 91864586
2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 118348861
[4-[3-methoxy-4-[[8-[(3-methyloxolan-3-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazol-5-yl]methanol
CID 73291768
2-N-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 118348979
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
CID 90004661
3-ethoxy-N-(2-methoxy-2-methylpropyl)pyridin-2-amine
CID 104762551
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate
CID 122450916

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 122451837) is 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is CCOc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1.
What is the InChIKey of 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is MGSGOFPRQOCTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-7-34-21-12-17(19-14-32(5)31-16(19)2)8-9-20(21)29-24-27-13-18-10-11-26-23(22(18)30-24)28-15-25(3,4)33-6/h8-14H,7,15H2,1-6H3,(H,26,28)(H,27,29,30).
What are the key properties of 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 461.57 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 122451837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).