N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine

C41H39Cl2N9O2 — CID 146207040

IUPACN-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC5CN(c6ccncn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CN(c2ccncn2)C1
InChIInChI=1S/C41H39Cl2N9O2/c1-53-36-17-26(9-10-27(36)18-46-29-20-51(21-29)37-13-15-44-24-48-37)31-5-3-6-32(39(31)42)33-7-4-8-34(40(33)43)35-12-11-28(41(50-35)54-2)19-47-30-22-52(23-30)38-14-16-45-25-49-38/h3-17,24-25,29-30,46-47H,18-23H2,1-2H3
InChIKeyOSPLIKHCDWAPGY-UHFFFAOYSA-N
MW760.73 g/mol
LogP6.94
Rot. Bonds13

About N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine

N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine (PubChem CID 146207040) has the molecular formula C41H39Cl2N9O2 and a molecular weight of 760.73 g/mol. Its IUPAC name is N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine.

Molecular Properties

Compound NameN-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine
PubChem CID146207040
Molecular FormulaC41H39Cl2N9O2
Molecular Weight760.73 g/mol
Exact Mass759.26
IUPAC NameN-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC5CN(c6ccncn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CN(c2ccncn2)C1
InChIInChI=1S/C41H39Cl2N9O2/c1-53-36-17-26(9-10-27(36)18-46-29-20-51(21-29)37-13-15-44-24-48-37)31-5-3-6-32(39(31)42)33-7-4-8-34(40(33)43)35-12-11-28(41(50-35)54-2)19-47-30-22-52(23-30)38-14-16-45-25-49-38/h3-17,24-25,29-30,46-47H,18-23H2,1-2H3
InChIKeyOSPLIKHCDWAPGY-UHFFFAOYSA-N
XLogP6.94
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.73
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine?
The IUPAC name of N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine (CID 146207040) is N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine.
What is the SMILES notation for N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine?
The canonical SMILES for N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine is COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC5CN(c6ccncn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CN(c2ccncn2)C1.
What is the InChIKey of N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine?
The InChIKey is OSPLIKHCDWAPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2N9O2/c1-53-36-17-26(9-10-27(36)18-46-29-20-51(21-29)37-13-15-44-24-48-37)31-5-3-6-32(39(31)42)33-7-4-8-34(40(33)43)35-12-11-28(41(50-35)54-2)19-47-30-22-52(23-30)38-14-16-45-25-49-38/h3-17,24-25,29-30,46-47H,18-23H2,1-2H3.
What are the key properties of N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine?
N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine has a molecular weight of 760.73 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine is sourced from PubChem (CID 146207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).