N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine

C23H25N7O — CID 118735323

IUPACN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIInChI=1S/C23H25N7O/c1-29-7-9-30(10-8-29)16-3-4-19(22(11-16)31-2)28-23-12-20(26-15-27-23)18-13-25-21-14-24-6-5-17(18)21/h3-6,11-15,25H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyGZCPTOJBBPEFMY-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.52
Rot. Bonds5

About N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine (PubChem CID 118735323) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine
PubChem CID118735323
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC NameN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIInChI=1S/C23H25N7O/c1-29-7-9-30(10-8-29)16-3-4-19(22(11-16)31-2)28-23-12-20(26-15-27-23)18-13-25-21-14-24-6-5-17(18)21/h3-6,11-15,25H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyGZCPTOJBBPEFMY-UHFFFAOYSA-N
XLogP3.52
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine (CID 118735323) is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1.
What is the InChIKey of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine?
The InChIKey is GZCPTOJBBPEFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-29-7-9-30(10-8-29)16-3-4-19(22(11-16)31-2)28-23-12-20(26-15-27-23)18-13-25-21-14-24-6-5-17(18)21/h3-6,11-15,25H,7-10H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine?
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine has a molecular weight of 415.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 118735323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).