cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C30H41F3N8O3 — CID 71219382

IUPACcis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCN(CN4CCOCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H41F3N8O3/c1-20(2)35-27(42)23-4-3-5-25(23)37-26-24(30(31,32)33)18-34-29(38-26)36-22-8-6-21(7-9-22)28(43)41-12-10-39(11-13-41)19-40-14-16-44-17-15-40/h6-9,18,20,23,25H,3-5,10-17,19H2,1-2H3,(H,35,42)(H2,34,36,37,38)/t23-,25+/m0/s1
InChIKeyQHYPLMCXEOBQQH-UKILVPOCSA-N
MW618.71 g/mol
LogP3.39
Rot. Bonds9

About cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 71219382) has the molecular formula C30H41F3N8O3 and a molecular weight of 618.71 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID71219382
Molecular FormulaC30H41F3N8O3
Molecular Weight618.71 g/mol
Exact Mass618.33
IUPAC Namecis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCN(CN4CCOCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C30H41F3N8O3/c1-20(2)35-27(42)23-4-3-5-25(23)37-26-24(30(31,32)33)18-34-29(38-26)36-22-8-6-21(7-9-22)28(43)41-12-10-39(11-13-41)19-40-14-16-44-17-15-40/h6-9,18,20,23,25H,3-5,10-17,19H2,1-2H3,(H,35,42)(H2,34,36,37,38)/t23-,25+/m0/s1
InChIKeyQHYPLMCXEOBQQH-UKILVPOCSA-N
XLogP3.39
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
CID 160995981
cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809928
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753
methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 158253335
cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706765
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899
N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58809883
methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158698193
methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
CID 59361826
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58809868
N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67363477

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 71219382) is cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCN(CN4CCOCC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is QHYPLMCXEOBQQH-UKILVPOCSA-N. The full InChI is InChI=1S/C30H41F3N8O3/c1-20(2)35-27(42)23-4-3-5-25(23)37-26-24(30(31,32)33)18-34-29(38-26)36-22-8-6-21(7-9-22)28(43)41-12-10-39(11-13-41)19-40-14-16-44-17-15-40/h6-9,18,20,23,25H,3-5,10-17,19H2,1-2H3,(H,35,42)(H2,34,36,37,38)/t23-,25+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 618.71 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[4-[4-(morpholin-4-ylmethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 71219382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).