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

C22H28F3N7O — CID 118002787

IUPAC1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCCC4)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C22H28F3N7O/c1-26-20-27-8-6-19(30-20)32-11-7-17(14-32)29-21(33)28-16-5-4-15(13-31-9-2-3-10-31)18(12-16)22(23,24)25/h4-6,8,12,17H,2-3,7,9-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1
InChIKeyYOMHUTUIVUCPIV-KRWDZBQOSA-N
MW463.51 g/mol
LogP3.53
Rot. Bonds6

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

1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 118002787) has the molecular formula C22H28F3N7O and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID118002787
Molecular FormulaC22H28F3N7O
Molecular Weight463.51 g/mol
Exact Mass463.23
IUPAC Name1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCCC4)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C22H28F3N7O/c1-26-20-27-8-6-19(30-20)32-11-7-17(14-32)29-21(33)28-16-5-4-15(13-31-9-2-3-10-31)18(12-16)22(23,24)25/h4-6,8,12,17H,2-3,7,9-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1
InChIKeyYOMHUTUIVUCPIV-KRWDZBQOSA-N
XLogP3.53
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 118002786
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CID 44525933
1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 44525945
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
1-[2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 80754186
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
2-methyl-1-[[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 58227103
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
CID 123619558
1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166325400
1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 121142878
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 118002787) is 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea is CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YOMHUTUIVUCPIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28F3N7O/c1-26-20-27-8-6-19(30-20)32-11-7-17(14-32)29-21(33)28-16-5-4-15(13-31-9-2-3-10-31)18(12-16)22(23,24)25/h4-6,8,12,17H,2-3,7,9-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 463.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118002787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).