6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one

C40H46F5N11O — CID 144740129

IUPAC6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one
SMILESC/C=C(/C)N1CC(c2cc(Nc3cc(C4CC4)ccn3)nc(N3CC(F)(F)C3)n2)C1.CC(C)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNC(=O)C2)n1
InChIInChI=1S/C22H26F2N6.C18H20F3N5O/c1-3-14(2)29-10-17(11-29)18-9-20(28-21(26-18)30-12-22(23,24)13-30)27-19-8-16(6-7-25-19)15-4-5-15;1-10(2)17-24-13(11-3-5-23-16(27)7-11)9-15(26-17)25-14-8-12(4-6-22-14)18(19,20)21/h3,6-9,15,17H,4-5,10-13H2,1-2H3,(H,25,26,27,28);4,6,8-11H,3,5,7H2,1-2H3,(H,23,27)(H,22,24,25,26)/b14-3-;
InChIKeyUMYZNIHSPUZMEP-LAJPFITQSA-N
MW791.87 g/mol
LogP8.02
Rot. Bonds10

About 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one

6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one (PubChem CID 144740129) has the molecular formula C40H46F5N11O and a molecular weight of 791.87 g/mol. Its IUPAC name is 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one
PubChem CID144740129
Molecular FormulaC40H46F5N11O
Molecular Weight791.87 g/mol
Exact Mass791.38
IUPAC Name6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one
SMILESC/C=C(/C)N1CC(c2cc(Nc3cc(C4CC4)ccn3)nc(N3CC(F)(F)C3)n2)C1.CC(C)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNC(=O)C2)n1
InChIInChI=1S/C22H26F2N6.C18H20F3N5O/c1-3-14(2)29-10-17(11-29)18-9-20(28-21(26-18)30-12-22(23,24)13-30)27-19-8-16(6-7-25-19)15-4-5-15;1-10(2)17-24-13(11-3-5-23-16(27)7-11)9-15(26-17)25-14-8-12(4-6-22-14)18(19,20)21/h3,6-9,15,17H,4-5,10-13H2,1-2H3,(H,25,26,27,28);4,6,8-11H,3,5,7H2,1-2H3,(H,23,27)(H,22,24,25,26)/b14-3-;
InChIKeyUMYZNIHSPUZMEP-LAJPFITQSA-N
XLogP8.02
TPSA136.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.87
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one with MolForge

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Related Compounds

1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 119099002
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671060
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671215
4-[2-(2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-2-one
CID 117685368
4-[2-Isopropyl-6-(4-trifluoro-methyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-2-one
CID 117685413
US11208423, Example 18
CID 163200978
US11208423, Example 57
CID 163200990
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
CID 40776984
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 70953590
[1-[5-Cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 90098695
[1-[5-Cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone
CID 90099518

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one?
The IUPAC name of 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one (CID 144740129) is 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one.
What is the SMILES notation for 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one?
The canonical SMILES for 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one is C/C=C(/C)N1CC(c2cc(Nc3cc(C4CC4)ccn3)nc(N3CC(F)(F)C3)n2)C1.CC(C)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNC(=O)C2)n1.
What is the InChIKey of 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one?
The InChIKey is UMYZNIHSPUZMEP-LAJPFITQSA-N. The full InChI is InChI=1S/C22H26F2N6.C18H20F3N5O/c1-3-14(2)29-10-17(11-29)18-9-20(28-21(26-18)30-12-22(23,24)13-30)27-19-8-16(6-7-25-19)15-4-5-15;1-10(2)17-24-13(11-3-5-23-16(27)7-11)9-15(26-17)25-14-8-12(4-6-22-14)18(19,20)21/h3,6-9,15,17H,4-5,10-13H2,1-2H3,(H,25,26,27,28);4,6,8-11H,3,5,7H2,1-2H3,(H,23,27)(H,22,24,25,26)/b14-3-;.
What are the key properties of 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one?
6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one has a molecular weight of 791.87 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(Z)-but-2-en-2-yl]azetidin-3-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-amine;4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-one is sourced from PubChem (CID 144740129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).