2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine

C38H38F5N11 — CID 123690363

IUPAC2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine
SMILESCc1ccnc(Nc2cc(C3CCCNC3)nc(-c3ccc(N4CCC(c5cc(Nc6cc(C(F)(F)F)ccn6)nc(N6CC(F)(F)C6)n5)C4)cc3)n2)c1
InChIInChI=1S/C38H38F5N11/c1-23-8-12-45-31(15-23)49-33-17-29(25-3-2-11-44-19-25)47-35(51-33)24-4-6-28(7-5-24)53-14-10-26(20-53)30-18-34(52-36(48-30)54-21-37(39,40)22-54)50-32-16-27(9-13-46-32)38(41,42)43/h4-9,12-13,15-18,25-26,44H,2-3,10-11,14,19-22H2,1H3,(H,45,47,49,51)(H,46,48,50,52)
InChIKeyMNXPWCGZVUNTIX-UHFFFAOYSA-N
MW743.79 g/mol
LogP7.45
Rot. Bonds9

About 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine

2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine (PubChem CID 123690363) has the molecular formula C38H38F5N11 and a molecular weight of 743.79 g/mol. Its IUPAC name is 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine
PubChem CID123690363
Molecular FormulaC38H38F5N11
Molecular Weight743.79 g/mol
Exact Mass743.32
IUPAC Name2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine
SMILESCc1ccnc(Nc2cc(C3CCCNC3)nc(-c3ccc(N4CCC(c5cc(Nc6cc(C(F)(F)F)ccn6)nc(N6CC(F)(F)C6)n5)C4)cc3)n2)c1
InChIInChI=1S/C38H38F5N11/c1-23-8-12-45-31(15-23)49-33-17-29(25-3-2-11-44-19-25)47-35(51-33)24-4-6-28(7-5-24)53-14-10-26(20-53)30-18-34(52-36(48-30)54-21-37(39,40)22-54)50-32-16-27(9-13-46-32)38(41,42)43/h4-9,12-13,15-18,25-26,44H,2-3,10-11,14,19-22H2,1H3,(H,45,47,49,51)(H,46,48,50,52)
InChIKeyMNXPWCGZVUNTIX-UHFFFAOYSA-N
XLogP7.45
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine (CID 123690363) is 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine is Cc1ccnc(Nc2cc(C3CCCNC3)nc(-c3ccc(N4CCC(c5cc(Nc6cc(C(F)(F)F)ccn6)nc(N6CC(F)(F)C6)n5)C4)cc3)n2)c1.
What is the InChIKey of 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine?
The InChIKey is MNXPWCGZVUNTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F5N11/c1-23-8-12-45-31(15-23)49-33-17-29(25-3-2-11-44-19-25)47-35(51-33)24-4-6-28(7-5-24)53-14-10-26(20-53)30-18-34(52-36(48-30)54-21-37(39,40)22-54)50-32-16-27(9-13-46-32)38(41,42)43/h4-9,12-13,15-18,25-26,44H,2-3,10-11,14,19-22H2,1H3,(H,45,47,49,51)(H,46,48,50,52).
What are the key properties of 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine?
2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 743.79 g/mol, XLogP of 7.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]phenyl]-N-(4-methyl-2-pyridinyl)-6-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 123690363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).