1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C24H33F3N8O — CID 118002790

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)N[C@H]3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H33F3N8O/c1-3-33-10-12-34(13-11-33)15-17-4-5-18(14-20(17)24(25,26)27)30-23(36)31-19-7-9-35(16-19)21-6-8-29-22(28-2)32-21/h4-6,8,14,19H,3,7,9-13,15-16H2,1-2H3,(H,28,29,32)(H2,30,31,36)/t19-/m0/s1
InChIKeyMSMMOWGLNAZZPB-IBGZPJMESA-N
MW506.58 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 118002790) has the molecular formula C24H33F3N8O and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID118002790
Molecular FormulaC24H33F3N8O
Molecular Weight506.58 g/mol
Exact Mass506.27
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)N[C@H]3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H33F3N8O/c1-3-33-10-12-34(13-11-33)15-17-4-5-18(14-20(17)24(25,26)27)30-23(36)31-19-7-9-35(16-19)21-6-8-29-22(28-2)32-21/h4-6,8,14,19H,3,7,9-13,15-16H2,1-2H3,(H,28,29,32)(H2,30,31,36)/t19-/m0/s1
InChIKeyMSMMOWGLNAZZPB-IBGZPJMESA-N
XLogP3.08
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 118002790) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is CCN1CCN(Cc2ccc(NC(=O)N[C@H]3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is MSMMOWGLNAZZPB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33F3N8O/c1-3-33-10-12-34(13-11-33)15-17-4-5-18(14-20(17)24(25,26)27)30-23(36)31-19-7-9-35(16-19)21-6-8-29-22(28-2)32-21/h4-6,8,14,19H,3,7,9-13,15-16H2,1-2H3,(H,28,29,32)(H2,30,31,36)/t19-/m0/s1.
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 506.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118002790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).