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

C23H26N8O — CID 73386977

IUPACN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(C)CC3)c2n1
InChIInChI=1S/C23H26N8O/c1-29-8-10-31(11-9-29)22-21-17(6-7-24-22)13-25-23(28-21)27-19-5-4-16(12-20(19)32-3)18-14-26-30(2)15-18/h4-7,12-15H,8-11H2,1-3H3,(H,25,27,28)
InChIKeyKHVOQDDDVFYPDI-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.93
Rot. Bonds5

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

N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 73386977) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID73386977
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(C)CC3)c2n1
InChIInChI=1S/C23H26N8O/c1-29-8-10-31(11-9-29)22-21-17(6-7-24-22)13-25-23(28-21)27-19-5-4-16(12-20(19)32-3)18-14-26-30(2)15-18/h4-7,12-15H,8-11H2,1-3H3,(H,25,27,28)
InChIKeyKHVOQDDDVFYPDI-UHFFFAOYSA-N
XLogP2.93
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 73386977) is N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(C)CC3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is KHVOQDDDVFYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-29-8-10-31(11-9-29)22-21-17(6-7-24-22)13-25-23(28-21)27-19-5-4-16(12-20(19)32-3)18-14-26-30(2)15-18/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-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine?
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 430.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 73386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).