2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine

C26H32N6O2 — CID 157409467

IUPAC2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine
SMILESCCOc1cc(-c2cn(C)nc2C)ccc1Cc1ncc2ccnc(NCC(C)(C)OC)c2n1
InChIInChI=1S/C26H32N6O2/c1-7-34-22-12-18(21-15-32(5)31-17(21)2)8-9-19(22)13-23-28-14-20-10-11-27-25(24(20)30-23)29-16-26(3,4)33-6/h8-12,14-15H,7,13,16H2,1-6H3,(H,27,29)
InChIKeyBOCKAOGEQKCPAZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.56
Rot. Bonds9

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

2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine (PubChem CID 157409467) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine
PubChem CID157409467
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine
SMILESCCOc1cc(-c2cn(C)nc2C)ccc1Cc1ncc2ccnc(NCC(C)(C)OC)c2n1
InChIInChI=1S/C26H32N6O2/c1-7-34-22-12-18(21-15-32(5)31-17(21)2)8-9-19(22)13-23-28-14-20-10-11-27-25(24(20)30-23)29-16-26(3,4)33-6/h8-12,14-15H,7,13,16H2,1-6H3,(H,27,29)
InChIKeyBOCKAOGEQKCPAZ-UHFFFAOYSA-N
XLogP4.56
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[2-ethoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidine
CID 147576638
[4-[3-methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]-6-methylpyrido[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-methylpyrazol-5-yl]methanol
CID 152953893
N-(2,2-dimethylpropyl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-methylpyrido[3,4-d]pyrimidin-8-amine
CID 147736244
N-(2,2-dimethylpropyl)-2-[[2-methoxy-4-(3-methyltriazol-4-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-amine
CID 159726779
N-(2,2-dimethylpropyl)-2-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]pyrido[3,4-d]pyrimidin-8-amine
CID 146864840
N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine
CID 134332446
1-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
CID 147484392
1-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
CID 149369981
2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidine
CID 147495459
[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine
CID 66009097
6-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-1-oxa-6-azaspiro[3.3]heptane
CID 159293902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine (CID 157409467) is 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine is CCOc1cc(-c2cn(C)nc2C)ccc1Cc1ncc2ccnc(NCC(C)(C)OC)c2n1.
What is the InChIKey of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is BOCKAOGEQKCPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-7-34-22-12-18(21-15-32(5)31-17(21)2)8-9-19(22)13-23-28-14-20-10-11-27-25(24(20)30-23)29-16-26(3,4)33-6/h8-12,14-15H,7,13,16H2,1-6H3,(H,27,29).
What are the key properties of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine?
2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 460.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-ethoxyphenyl]methyl]-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 157409467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).