N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C28H41F3N10O — CID 67528799

IUPACN-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(=O)C1CCNCC1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C28H41F3N10O/c1-38(17-12-33-23-20-24(39-13-2-3-14-39)37-27(36-23)40-15-4-5-16-40)18-19-41(25(42)21-6-9-32-10-7-21)26-34-11-8-22(35-26)28(29,30)31/h8,11,20-21,32H,2-7,9-10,12-19H2,1H3,(H,33,36,37)
InChIKeyBQEXTBRKXAUTQG-UHFFFAOYSA-N
MW590.70 g/mol
LogP2.86
Rot. Bonds11

About N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 67528799) has the molecular formula C28H41F3N10O and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID67528799
Molecular FormulaC28H41F3N10O
Molecular Weight590.70 g/mol
Exact Mass590.34
IUPAC NameN-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(=O)C1CCNCC1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C28H41F3N10O/c1-38(17-12-33-23-20-24(39-13-2-3-14-39)37-27(36-23)40-15-4-5-16-40)18-19-41(25(42)21-6-9-32-10-7-21)26-34-11-8-22(35-26)28(29,30)31/h8,11,20-21,32H,2-7,9-10,12-19H2,1H3,(H,33,36,37)
InChIKeyBQEXTBRKXAUTQG-UHFFFAOYSA-N
XLogP2.86
TPSA105.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea
CID 87436009
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea
CID 25115501
N'-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CID 67529044
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea
CID 25114810
1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25115729
1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25114808
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 25116663
N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N',N'-diethylpentane-1,5-diamine
CID 67535108
N-tert-butyl-6-piperazin-1-yl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 19428533
1-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperidine-3-carboxamide
CID 66903414
N'-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)pentane-1,5-diamine
CID 67534033
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 67528799) is N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(=O)C1CCNCC1)c1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is BQEXTBRKXAUTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N10O/c1-38(17-12-33-23-20-24(39-13-2-3-14-39)37-27(36-23)40-15-4-5-16-40)18-19-41(25(42)21-6-9-32-10-7-21)26-34-11-8-22(35-26)28(29,30)31/h8,11,20-21,32H,2-7,9-10,12-19H2,1H3,(H,33,36,37).
What are the key properties of N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 590.70 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67528799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).