N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine

C23H26N8O3S — CID 73386990

IUPACN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(S(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C23H26N8O3S/c1-29-15-18(14-26-29)16-4-5-19(20(12-16)34-2)27-23-25-13-17-6-7-24-22(21(17)28-23)30-8-10-31(11-9-30)35(3,32)33/h4-7,12-15H,8-11H2,1-3H3,(H,25,27,28)
InChIKeyVZEDLMKYYHQBTG-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.26
Rot. Bonds6

About N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine

N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 73386990) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID73386990
Molecular FormulaC23H26N8O3S
Molecular Weight494.58 g/mol
Exact Mass494.18
IUPAC NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(S(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C23H26N8O3S/c1-29-15-18(14-26-29)16-4-5-19(20(12-16)34-2)27-23-25-13-17-6-7-24-22(21(17)28-23)30-8-10-31(11-9-30)35(3,32)33/h4-7,12-15H,8-11H2,1-3H3,(H,25,27,28)
InChIKeyVZEDLMKYYHQBTG-UHFFFAOYSA-N
XLogP2.26
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Bos172722
CID 73386890
N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386882
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386768
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387073
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-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387152
N2-(4-(1,2-dimethyl-1H-imidazol-5-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 89996108
N2-(4-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000938
US10399974, Example 4
CID 118348977
US10399974, Example 56
CID 118348985

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 73386990) is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(S(C)(=O)=O)CC3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is VZEDLMKYYHQBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3S/c1-29-15-18(14-26-29)16-4-5-19(20(12-16)34-2)27-23-25-13-17-6-7-24-22(21(17)28-23)30-8-10-31(11-9-30)35(3,32)33/h4-7,12-15H,8-11H2,1-3H3,(H,25,27,28).
What are the key properties of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 494.58 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 73386990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).