2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C38H40F10N12 — CID 123778904

IUPAC2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C4CCC(F)(F)CN4c4nc(Nc5cc(C(F)(F)F)ccn5)cc(C5CCNCC5)n4)C3)n2)C1
InChIInChI=1S/C38H40F10N12/c39-35(40)7-1-32(60(21-35)34-53-26(22-2-9-49-10-3-22)17-31(57-34)55-29-16-25(5-12-51-29)38(46,47)48)58-13-6-23(19-58)27-18-30(54-28-15-24(4-11-50-28)37(43,44)45)56-33(52-27)59-14-8-36(41,42)20-59/h4-5,11-12,15-18,22-23,32,49H,1-3,6-10,13-14,19-21H2,(H,50,52,54,56)(H,51,53,55,57)
InChIKeyMCZZORXUBMXJOO-UHFFFAOYSA-N
MW854.80 g/mol
LogP7.94
Rot. Bonds9

About 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123778904) has the molecular formula C38H40F10N12 and a molecular weight of 854.80 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123778904
Molecular FormulaC38H40F10N12
Molecular Weight854.80 g/mol
Exact Mass854.33
IUPAC Name2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C4CCC(F)(F)CN4c4nc(Nc5cc(C(F)(F)F)ccn5)cc(C5CCNCC5)n4)C3)n2)C1
InChIInChI=1S/C38H40F10N12/c39-35(40)7-1-32(60(21-35)34-53-26(22-2-9-49-10-3-22)17-31(57-34)55-29-16-25(5-12-51-29)38(46,47)48)58-13-6-23(19-58)27-18-30(54-28-15-24(4-11-50-28)37(43,44)45)56-33(52-27)59-14-8-36(41,42)20-59/h4-5,11-12,15-18,22-23,32,49H,1-3,6-10,13-14,19-21H2,(H,50,52,54,56)(H,51,53,55,57)
InChIKeyMCZZORXUBMXJOO-UHFFFAOYSA-N
XLogP7.94
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.80
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
2-(piperidin-1-yl)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52943679
2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52946049
6-piperidin-3-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342102
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342128
2-methyl-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342166
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685215
5-[[4-(1-Azabicyclo[2.2.2]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150207616
Cdk4/6-IN-9
CID 163321923
5-Ethyl-6-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)pyridin-4-yl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 89442676
2-[(2R)-2-methylpyrrolidin-1-yl]-6-(4-piperidyl)-N-[4-(trifluoromethyl)-2-pyridyl]pyrimidin-4-amine
CID 117685341
[2-(2-Methyl-pyrrolidin-1-yl)-6-piperidin-4-yl-pyrimidin-4-yl]-(4-tri-fluoromethyl-pyridin-2-yl)-amine
CID 117685372

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 123778904) is 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C4CCC(F)(F)CN4c4nc(Nc5cc(C(F)(F)F)ccn5)cc(C5CCNCC5)n4)C3)n2)C1.
What is the InChIKey of 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is MCZZORXUBMXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F10N12/c39-35(40)7-1-32(60(21-35)34-53-26(22-2-9-49-10-3-22)17-31(57-34)55-29-16-25(5-12-51-29)38(46,47)48)58-13-6-23(19-58)27-18-30(54-28-15-24(4-11-50-28)37(43,44)45)56-33(52-27)59-14-8-36(41,42)20-59/h4-5,11-12,15-18,22-23,32,49H,1-3,6-10,13-14,19-21H2,(H,50,52,54,56)(H,51,53,55,57).
What are the key properties of 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 854.80 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123778904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).