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

C23H31F3N8O — CID 118002788

IUPAC1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C23H31F3N8O/c1-27-21-28-7-5-20(31-21)34-8-6-18(15-34)30-22(35)29-17-4-3-16(19(13-17)23(24,25)26)14-33-11-9-32(2)10-12-33/h3-5,7,13,18H,6,8-12,14-15H2,1-2H3,(H,27,28,31)(H2,29,30,35)/t18-/m0/s1
InChIKeyGRRIIMXGYIQXDB-SFHVURJKSA-N
MW492.55 g/mol
LogP2.68
Rot. Bonds6

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

1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 118002788) has the molecular formula C23H31F3N8O and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID118002788
Molecular FormulaC23H31F3N8O
Molecular Weight492.55 g/mol
Exact Mass492.26
IUPAC Name1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C23H31F3N8O/c1-27-21-28-7-5-20(31-21)34-8-6-18(15-34)30-22(35)29-17-4-3-16(19(13-17)23(24,25)26)14-33-11-9-32(2)10-12-33/h3-5,7,13,18H,6,8-12,14-15H2,1-2H3,(H,27,28,31)(H2,29,30,35)/t18-/m0/s1
InChIKeyGRRIIMXGYIQXDB-SFHVURJKSA-N
XLogP2.68
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 118002788) is 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is GRRIIMXGYIQXDB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31F3N8O/c1-27-21-28-7-5-20(31-21)34-8-6-18(15-34)30-22(35)29-17-4-3-16(19(13-17)23(24,25)26)14-33-11-9-32(2)10-12-33/h3-5,7,13,18H,6,8-12,14-15H2,1-2H3,(H,27,28,31)(H2,29,30,35)/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 492.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118002788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).