4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide

C30H43F3N8O3 — CID 162587767

IUPAC4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESC[C@H]1C(NC(=O)NC(C)(C)C)CCCC1Oc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C30H43F3N8O3/c1-17-21(38-28(43)40-29(2,3)4)7-6-8-23(17)44-24-15-18(26(42)36-19-11-13-41(5)14-12-19)9-10-22(24)37-27-35-16-20(25(34)39-27)30(31,32)33/h9-10,15-17,19,21,23H,6-8,11-14H2,1-5H3,(H,36,42)(H2,38,40,43)(H3,34,35,37,39)/t17-,21?,23?/m0/s1
InChIKeyDKSGCMXKGKVNFW-HLFJOQDNSA-N
MW620.72 g/mol
LogP4.68
Rot. Bonds7

About 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162587767) has the molecular formula C30H43F3N8O3 and a molecular weight of 620.72 g/mol. Its IUPAC name is 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID162587767
Molecular FormulaC30H43F3N8O3
Molecular Weight620.72 g/mol
Exact Mass620.34
IUPAC Name4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESC[C@H]1C(NC(=O)NC(C)(C)C)CCCC1Oc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C30H43F3N8O3/c1-17-21(38-28(43)40-29(2,3)4)7-6-8-23(17)44-24-15-18(26(42)36-19-11-13-41(5)14-12-19)9-10-22(24)37-27-35-16-20(25(34)39-27)30(31,32)33/h9-10,15-17,19,21,23H,6-8,11-14H2,1-5H3,(H,36,42)(H2,38,40,43)(H3,34,35,37,39)/t17-,21?,23?/m0/s1
InChIKeyDKSGCMXKGKVNFW-HLFJOQDNSA-N
XLogP4.68
TPSA146.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(1R,2R)-2-aminocyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;methanesulfonyl chloride
CID 159155199
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58200999
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
CID 89070558
CID 89070558
4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58201158
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 161406433
methane;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158262081
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90290773

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162587767) is 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide is C[C@H]1C(NC(=O)NC(C)(C)C)CCCC1Oc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N)n1.
What is the InChIKey of 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DKSGCMXKGKVNFW-HLFJOQDNSA-N. The full InChI is InChI=1S/C30H43F3N8O3/c1-17-21(38-28(43)40-29(2,3)4)7-6-8-23(17)44-24-15-18(26(42)36-19-11-13-41(5)14-12-19)9-10-22(24)37-27-35-16-20(25(34)39-27)30(31,32)33/h9-10,15-17,19,21,23H,6-8,11-14H2,1-5H3,(H,36,42)(H2,38,40,43)(H3,34,35,37,39)/t17-,21?,23?/m0/s1.
What are the key properties of 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 620.72 g/mol, XLogP of 4.68, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-[(2S)-3-(tert-butylcarbamoylamino)-2-methylcyclohexyl]oxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 162587767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).