[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

C87H97F3N20O5S — CID 87619051

IUPAC[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccccn5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccncc5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5)CC4)cc3)n2)ccc1F
InChIInChI=1S/2C30H32FN7O.C27H33FN6O3S/c1-21-19-25(7-8-27(21)31)34-28-11-16-33-30(36-28)35-24-5-3-23(4-6-24)29(39)38-17-12-26(13-18-38)37(2)20-22-9-14-32-15-10-22;1-21-19-24(10-11-27(21)31)34-28-12-16-33-30(36-28)35-23-8-6-22(7-9-23)29(39)38-17-13-26(14-18-38)37(2)20-25-5-3-4-15-32-25;1-20-18-22(6-9-24(20)28)30-25-10-13-29-26(32-25)31-21-4-7-23(8-5-21)38(36,37)34-16-11-27(35,12-17-34)19-33-14-2-3-15-33/h3-11,14-16,19,26H,12-13,17-18,20H2,1-2H3,(H2,33,34,35,36);3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H2,33,34,35,36);4-10,13,18,35H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyGSVQQYLXFSQANC-UHFFFAOYSA-N
MW1591.93 g/mol
LogP15.11
Rot. Bonds24

About [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (PubChem CID 87619051) has the molecular formula C87H97F3N20O5S and a molecular weight of 1591.93 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
PubChem CID87619051
Molecular FormulaC87H97F3N20O5S
Molecular Weight1591.93 g/mol
Exact Mass1590.76
IUPAC Name[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccccn5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccncc5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5)CC4)cc3)n2)ccc1F
InChIInChI=1S/2C30H32FN7O.C27H33FN6O3S/c1-21-19-25(7-8-27(21)31)34-28-11-16-33-30(36-28)35-24-5-3-23(4-6-24)29(39)38-17-12-26(13-18-38)37(2)20-22-9-14-32-15-10-22;1-21-19-24(10-11-27(21)31)34-28-12-16-33-30(36-28)35-23-8-6-22(7-9-23)29(39)38-17-13-26(14-18-38)37(2)20-25-5-3-4-15-32-25;1-20-18-22(6-9-24(20)28)30-25-10-13-29-26(32-25)31-21-4-7-23(8-5-21)38(36,37)34-16-11-27(35,12-17-34)19-33-14-2-3-15-33/h3-11,14-16,19,26H,12-13,17-18,20H2,1-2H3,(H2,33,34,35,36);3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H2,33,34,35,36);4-10,13,18,35H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyGSVQQYLXFSQANC-UHFFFAOYSA-N
XLogP15.11
TPSA283.25 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.93
LogP ≤ 515.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (CID 87619051) is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccccn5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccncc5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5)CC4)cc3)n2)ccc1F.
What is the InChIKey of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The InChIKey is GSVQQYLXFSQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H32FN7O.C27H33FN6O3S/c1-21-19-25(7-8-27(21)31)34-28-11-16-33-30(36-28)35-24-5-3-23(4-6-24)29(39)38-17-12-26(13-18-38)37(2)20-22-9-14-32-15-10-22;1-21-19-24(10-11-27(21)31)34-28-12-16-33-30(36-28)35-23-8-6-22(7-9-23)29(39)38-17-13-26(14-18-38)37(2)20-25-5-3-4-15-32-25;1-20-18-22(6-9-24(20)28)30-25-10-13-29-26(32-25)31-21-4-7-23(8-5-21)38(36,37)34-16-11-27(35,12-17-34)19-33-14-2-3-15-33/h3-11,14-16,19,26H,12-13,17-18,20H2,1-2H3,(H2,33,34,35,36);3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H2,33,34,35,36);4-10,13,18,35H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32).
What are the key properties of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol has a molecular weight of 1591.93 g/mol, XLogP of 15.11, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 87619051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).