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

C38H42F8N12 — CID 123836936

IUPAC2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CC(N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCCCC4)n3)C2)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
InChIInChI=1S/C38H42F8N12/c39-36(40)18-27(21-58(22-36)35-50-28(23-4-8-47-19-23)16-32(55-35)52-30-14-25(5-9-48-30)37(41,42)43)57-13-7-24(20-57)29-17-33(54-34(51-29)56-11-2-1-3-12-56)53-31-15-26(6-10-49-31)38(44,45)46/h5-6,9-10,14-17,23-24,27,47H,1-4,7-8,11-13,18-22H2,(H,48,50,52,55)(H,49,51,53,54)
InChIKeyUTSZJRADRCSINL-UHFFFAOYSA-N
MW818.82 g/mol
LogP7.35
Rot. Bonds9

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

2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123836936) has the molecular formula C38H42F8N12 and a molecular weight of 818.82 g/mol. Its IUPAC name is 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123836936
Molecular FormulaC38H42F8N12
Molecular Weight818.82 g/mol
Exact Mass818.35
IUPAC Name2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CC(N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCCCC4)n3)C2)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
InChIInChI=1S/C38H42F8N12/c39-36(40)18-27(21-58(22-36)35-50-28(23-4-8-47-19-23)16-32(55-35)52-30-14-25(5-9-48-30)37(41,42)43)57-13-7-24(20-57)29-17-33(54-34(51-29)56-11-2-1-3-12-56)53-31-15-26(6-10-49-31)38(44,45)46/h5-6,9-10,14-17,23-24,27,47H,1-4,7-8,11-13,18-22H2,(H,48,50,52,55)(H,49,51,53,54)
InChIKeyUTSZJRADRCSINL-UHFFFAOYSA-N
XLogP7.35
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.82
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282
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
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
8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299836
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-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685215
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494035
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 123836936) is 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is FC1(F)CC(N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCCCC4)n3)C2)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1.
What is the InChIKey of 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is UTSZJRADRCSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F8N12/c39-36(40)18-27(21-58(22-36)35-50-28(23-4-8-47-19-23)16-32(55-35)52-30-14-25(5-9-48-30)37(41,42)43)57-13-7-24(20-57)29-17-33(54-34(51-29)56-11-2-1-3-12-56)53-31-15-26(6-10-49-31)38(44,45)46/h5-6,9-10,14-17,23-24,27,47H,1-4,7-8,11-13,18-22H2,(H,48,50,52,55)(H,49,51,53,54).
What are the key properties of 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 818.82 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123836936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).