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

C30H29ClF3N7O2 — CID 24743044

IUPAC4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H29ClF3N7O2/c1-19-4-6-21(39-29(42)20-5-7-24(31)23(15-20)30(32,33)34)16-25(19)40-28-22(3-2-8-36-28)26-17-27(38-18-37-26)35-9-10-41-11-13-43-14-12-41/h2-8,15-18H,9-14H2,1H3,(H,36,40)(H,39,42)(H,35,37,38)
InChIKeyHUSDJQJTMXHXMB-UHFFFAOYSA-N
MW612.06 g/mol
LogP6.26
Rot. Bonds9

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

4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24743044) has the molecular formula C30H29ClF3N7O2 and a molecular weight of 612.06 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID24743044
Molecular FormulaC30H29ClF3N7O2
Molecular Weight612.06 g/mol
Exact Mass611.20
IUPAC Name4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H29ClF3N7O2/c1-19-4-6-21(39-29(42)20-5-7-24(31)23(15-20)30(32,33)34)16-25(19)40-28-22(3-2-8-36-28)26-17-27(38-18-37-26)35-9-10-41-11-13-43-14-12-41/h2-8,15-18H,9-14H2,1H3,(H,36,40)(H,39,42)(H,35,37,38)
InChIKeyHUSDJQJTMXHXMB-UHFFFAOYSA-N
XLogP6.26
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.06
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 24743044) is 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HUSDJQJTMXHXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N7O2/c1-19-4-6-21(39-29(42)20-5-7-24(31)23(15-20)30(32,33)34)16-25(19)40-28-22(3-2-8-36-28)26-17-27(38-18-37-26)35-9-10-41-11-13-43-14-12-41/h2-8,15-18H,9-14H2,1H3,(H,36,40)(H,39,42)(H,35,37,38).
What are the key properties of 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 612.06 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24743044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).