N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide

C25H35F3N8O3 — CID 118364672

IUPACN-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
SMILESCCN1CCC(CNc2cc(C)nc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)(C(=O)NCCN(C)C)C1
InChIInChI=1S/C25H35F3N8O3/c1-5-36-12-10-24(16-36,21(37)29-11-13-35(3)4)15-30-20-14-17(2)31-22(33-20)34-23(38)32-18-6-8-19(9-7-18)39-25(26,27)28/h6-9,14H,5,10-13,15-16H2,1-4H3,(H,29,37)(H3,30,31,32,33,34,38)
InChIKeyVRFDDYONANYJQI-UHFFFAOYSA-N
MW552.60 g/mol
LogP3.13
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide

N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide (PubChem CID 118364672) has the molecular formula C25H35F3N8O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
PubChem CID118364672
Molecular FormulaC25H35F3N8O3
Molecular Weight552.60 g/mol
Exact Mass552.28
IUPAC NameN-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
SMILESCCN1CCC(CNc2cc(C)nc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)(C(=O)NCCN(C)C)C1
InChIInChI=1S/C25H35F3N8O3/c1-5-36-12-10-24(16-36,21(37)29-11-13-35(3)4)15-30-20-14-17(2)31-22(33-20)34-23(38)32-18-6-8-19(9-7-18)39-25(26,27)28/h6-9,14H,5,10-13,15-16H2,1-4H3,(H,29,37)(H3,30,31,32,33,34,38)
InChIKeyVRFDDYONANYJQI-UHFFFAOYSA-N
XLogP3.13
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
CID 153100474
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284785
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-(4-amino-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea;methane
CID 157489209
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122324631
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
CID 134284605

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide (CID 118364672) is N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide is CCN1CCC(CNc2cc(C)nc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)(C(=O)NCCN(C)C)C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?
The InChIKey is VRFDDYONANYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N8O3/c1-5-36-12-10-24(16-36,21(37)29-11-13-35(3)4)15-30-20-14-17(2)31-22(33-20)34-23(38)32-18-6-8-19(9-7-18)39-25(26,27)28/h6-9,14H,5,10-13,15-16H2,1-4H3,(H,29,37)(H3,30,31,32,33,34,38).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?
N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118364672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).