N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine

C32H42N6O — CID 171470104

IUPACN-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine
SMILESCOc1ccc(-c2cc(NC3CCN(CC4CNC4)CC3)cc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C32H42N6O/c1-36-15-17-38(18-16-36)29-7-3-25(4-8-29)31-19-28(20-32(35-31)26-5-9-30(39-2)10-6-26)34-27-11-13-37(14-12-27)23-24-21-33-22-24/h3-10,19-20,24,27,33H,11-18,21-23H2,1-2H3,(H,34,35)
InChIKeySXCJAOSSVWERFC-UHFFFAOYSA-N
MW526.73 g/mol
LogP4.27
Rot. Bonds8

About N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine

N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine (PubChem CID 171470104) has the molecular formula C32H42N6O and a molecular weight of 526.73 g/mol. Its IUPAC name is N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine
PubChem CID171470104
Molecular FormulaC32H42N6O
Molecular Weight526.73 g/mol
Exact Mass526.34
IUPAC NameN-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine
SMILESCOc1ccc(-c2cc(NC3CCN(CC4CNC4)CC3)cc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C32H42N6O/c1-36-15-17-38(18-16-36)29-7-3-25(4-8-29)31-19-28(20-32(35-31)26-5-9-30(39-2)10-6-26)34-27-11-13-37(14-12-27)23-24-21-33-22-24/h3-10,19-20,24,27,33H,11-18,21-23H2,1-2H3,(H,34,35)
InChIKeySXCJAOSSVWERFC-UHFFFAOYSA-N
XLogP4.27
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine?
The IUPAC name of N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine (CID 171470104) is N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine.
What is the SMILES notation for N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine?
The canonical SMILES for N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine is COc1ccc(-c2cc(NC3CCN(CC4CNC4)CC3)cc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1.
What is the InChIKey of N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine?
The InChIKey is SXCJAOSSVWERFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O/c1-36-15-17-38(18-16-36)29-7-3-25(4-8-29)31-19-28(20-32(35-31)26-5-9-30(39-2)10-6-26)34-27-11-13-37(14-12-27)23-24-21-33-22-24/h3-10,19-20,24,27,33H,11-18,21-23H2,1-2H3,(H,34,35).
What are the key properties of N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine?
N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine has a molecular weight of 526.73 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine is sourced from PubChem (CID 171470104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).