2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 159144839) has the molecular formula C74H91Cl3F6N22O3S and a molecular weight of 1589.11 g/mol. Its IUPAC name is 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID	159144839
Molecular Formula	C74H91Cl3F6N22O3S
Molecular Weight	1589.11 g/mol
Exact Mass	1586.63
IUPAC Name	2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES	CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1.CCN1CCC(c2cc(C)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(CCS(=O)(=O)N5CCC5)CC4)cc3C)ncc2Cl)n[nH]1
InChI	InChI=1S/C25H32Cl2N8O2S.C25H29ClF3N7O.C24H30F3N7/c1-16-12-19(18-4-8-34(9-5-18)10-11-38(36,37)35-6-3-7-35)20(26)14-22(16)29-25-28-15-21(27)24(31-25)30-23-13-17(2)32-33-23;1-4-17(37)13-36-7-5-16(6-8-36)18-9-15(3)20(10-14(18)2)31-24-30-12-19(26)23(33-24)32-22-11-21(34-35-22)25(27,28)29;1-5-34-8-6-17(7-9-34)18-10-15(3)20(11-14(18)2)29-23-28-13-19(24(25,26)27)22(31-23)30-21-12-16(4)32-33-21/h12-15,18H,3-11H2,1-2H3,(H3,28,29,30,31,32,33);9-12,16H,4-8,13H2,1-3H3,(H3,30,31,32,33,34,35);10-13,17H,5-9H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKey	KINYTZWHJGKBCL-UHFFFAOYSA-N
XLogP	16.79
TPSA	299.73 Å²
H-Bond Donors	9
H-Bond Acceptors	21
Rotatable Bonds	23
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1589.11
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Analyze 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 159144839) is 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCC(=O)CN1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1.CCN1CCC(c2cc(C)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(CCS(=O)(=O)N5CCC5)CC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is KINYTZWHJGKBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N8O2S.C25H29ClF3N7O.C24H30F3N7/c1-16-12-19(18-4-8-34(9-5-18)10-11-38(36,37)35-6-3-7-35)20(26)14-22(16)29-25-28-15-21(27)24(31-25)30-23-13-17(2)32-33-23;1-4-17(37)13-36-7-5-16(6-8-36)18-9-15(3)20(10-14(18)2)31-24-30-12-19(26)23(33-24)32-22-11-21(34-35-22)25(27,28)29;1-5-34-8-6-17(7-9-34)18-10-15(3)20(11-14(18)2)29-23-28-13-19(24(25,26)27)22(31-23)30-21-12-16(4)32-33-21/h12-15,18H,3-11H2,1-2H3,(H3,28,29,30,31,32,33);9-12,16H,4-8,13H2,1-3H3,(H3,30,31,32,33,34,35);10-13,17H,5-9H2,1-4H3,(H3,28,29,30,31,32,33).

What are the key properties of 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

Where does this data come from?

All data for 2-N-[4-[1-[2-(azetidin-1-ylsulfonyl)ethyl]piperidin-4-yl]-5-chloro-2-methylphenyl]-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]butan-2-one;2-N-[4-(1-ethylpiperidin-4-yl)-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159144839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).