N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide

C28H33ClF3N7O2S — CID 67093577

IUPACN-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(CCNS(=O)(=O)C5CC5)cc4)n3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H33ClF3N7O2S/c1-2-38-13-15-39(16-14-38)21-7-10-25(23(17-21)28(30,31)32)36-27-33-18-24(29)26(37-27)35-20-5-3-19(4-6-20)11-12-34-42(40,41)22-8-9-22/h3-7,10,17-18,22,34H,2,8-9,11-16H2,1H3,(H2,33,35,36,37)
InChIKeyFOURUHXVEHXOGK-UHFFFAOYSA-N
MW624.13 g/mol
LogP5.40
Rot. Bonds11

About N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide

N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide (PubChem CID 67093577) has the molecular formula C28H33ClF3N7O2S and a molecular weight of 624.13 g/mol. Its IUPAC name is N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide
PubChem CID67093577
Molecular FormulaC28H33ClF3N7O2S
Molecular Weight624.13 g/mol
Exact Mass623.21
IUPAC NameN-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(CCNS(=O)(=O)C5CC5)cc4)n3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H33ClF3N7O2S/c1-2-38-13-15-39(16-14-38)21-7-10-25(23(17-21)28(30,31)32)36-27-33-18-24(29)26(37-27)35-20-5-3-19(4-6-20)11-12-34-42(40,41)22-8-9-22/h3-7,10,17-18,22,34H,2,8-9,11-16H2,1H3,(H2,33,35,36,37)
InChIKeyFOURUHXVEHXOGK-UHFFFAOYSA-N
XLogP5.40
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.13
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide (CID 67093577) is N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide is CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(CCNS(=O)(=O)C5CC5)cc4)n3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide?
The InChIKey is FOURUHXVEHXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N7O2S/c1-2-38-13-15-39(16-14-38)21-7-10-25(23(17-21)28(30,31)32)36-27-33-18-24(29)26(37-27)35-20-5-3-19(4-6-20)11-12-34-42(40,41)22-8-9-22/h3-7,10,17-18,22,34H,2,8-9,11-16H2,1H3,(H2,33,35,36,37).
What are the key properties of N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide?
N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide has a molecular weight of 624.13 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 67093577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).