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

C39H44F8N12 — CID 144740221

IUPAC2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCCN(CC4CCCN4c4nc(Nc5cc(C(F)(F)F)ccn5)cc(C5CCCNC5)n4)C3)n2)C1
InChIInChI=1S/C39H44F8N12/c40-37(41)9-15-58(23-37)35-51-30(19-33(55-35)53-31-16-26(7-11-49-31)38(42,43)44)25-5-2-13-57(21-25)22-28-6-3-14-59(28)36-52-29(24-4-1-10-48-20-24)18-34(56-36)54-32-17-27(8-12-50-32)39(45,46)47/h7-8,11-12,16-19,24-25,28,48H,1-6,9-10,13-15,20-23H2,(H,49,51,53,55)(H,50,52,54,56)
InChIKeyFLNWAMSEGCCRFT-UHFFFAOYSA-N
MW832.85 g/mol
LogP7.74
Rot. Bonds10

About 2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740221) has the molecular formula C39H44F8N12 and a molecular weight of 832.85 g/mol. Its IUPAC name is 2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740221
Molecular FormulaC39H44F8N12
Molecular Weight832.85 g/mol
Exact Mass832.37
IUPAC Name2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCCN(CC4CCCN4c4nc(Nc5cc(C(F)(F)F)ccn5)cc(C5CCCNC5)n4)C3)n2)C1
InChIInChI=1S/C39H44F8N12/c40-37(41)9-15-58(23-37)35-51-30(19-33(55-35)53-31-16-26(7-11-49-31)38(42,43)44)25-5-2-13-57(21-25)22-28-6-3-14-59(28)36-52-29(24-4-1-10-48-20-24)18-34(56-36)54-32-17-27(8-12-50-32)39(45,46)47/h7-8,11-12,16-19,24-25,28,48H,1-6,9-10,13-15,20-23H2,(H,49,51,53,55)(H,50,52,54,56)
InChIKeyFLNWAMSEGCCRFT-UHFFFAOYSA-N
XLogP7.74
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.85
LogP ≤ 57.74
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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
N-(3-imidazol-1-ylpropyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3467242
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-(pyridin-2-ylmethyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11214464
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 46203864
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyrimidin-2-yl)-1,8-naphthyridin-4-amine
CID 49863784
N-(5-(trifluoromethyl)pyridin-2-yl)-7-(5-(trifluoromethyl)pyrimidin-4-yl)-1,8-naphthyridin-4-amine
CID 49863827
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-(2-piperazin-1-ylpyridin-4-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 56947357
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

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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740221) is 2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCCN(CC4CCCN4c4nc(Nc5cc(C(F)(F)F)ccn5)cc(C5CCCNC5)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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is FLNWAMSEGCCRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F8N12/c40-37(41)9-15-58(23-37)35-51-30(19-33(55-35)53-31-16-26(7-11-49-31)38(42,43)44)25-5-2-13-57(21-25)22-28-6-3-14-59(28)36-52-29(24-4-1-10-48-20-24)18-34(56-36)54-32-17-27(8-12-50-32)39(45,46)47/h7-8,11-12,16-19,24-25,28,48H,1-6,9-10,13-15,20-23H2,(H,49,51,53,55)(H,50,52,54,56).
What are the key properties of 2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 832.85 g/mol, XLogP of 7.74, 10 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]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).