N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide

C30H31ClFN7O2 — CID 71023945

IUPACN-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(CF)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H31ClFN7O2/c1-20-4-5-21(30(40)37-23-6-7-25(31)22(15-23)18-32)16-26(20)38-29-24(3-2-8-34-29)27-17-28(36-19-35-27)33-9-10-39-11-13-41-14-12-39/h2-8,15-17,19H,9-14,18H2,1H3,(H,34,38)(H,37,40)(H,33,35,36)
InChIKeyMLZKIOIYRLBGRS-UHFFFAOYSA-N
MW576.08 g/mol
LogP5.71
Rot. Bonds10

About N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide

N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide (PubChem CID 71023945) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide
PubChem CID71023945
Molecular FormulaC30H31ClFN7O2
Molecular Weight576.08 g/mol
Exact Mass575.22
IUPAC NameN-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(CF)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H31ClFN7O2/c1-20-4-5-21(30(40)37-23-6-7-25(31)22(15-23)18-32)16-26(20)38-29-24(3-2-8-34-29)27-17-28(36-19-35-27)33-9-10-39-11-13-41-14-12-39/h2-8,15-17,19H,9-14,18H2,1H3,(H,34,38)(H,37,40)(H,33,35,36)
InChIKeyMLZKIOIYRLBGRS-UHFFFAOYSA-N
XLogP5.71
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
The IUPAC name of N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide (CID 71023945) is N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(CF)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
The InChIKey is MLZKIOIYRLBGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-20-4-5-21(30(40)37-23-6-7-25(31)22(15-23)18-32)16-26(20)38-29-24(3-2-8-34-29)27-17-28(36-19-35-27)33-9-10-39-11-13-41-14-12-39/h2-8,15-17,19H,9-14,18H2,1H3,(H,34,38)(H,37,40)(H,33,35,36).
What are the key properties of N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide has a molecular weight of 576.08 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(fluoromethyl)phenyl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 71023945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).