4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone

C76H108ClF4N25O6S3 — CID 159058826

About 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone

4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone (PubChem CID 159058826) has the molecular formula C76H108ClF4N25O6S3 and a molecular weight of 1675.51 g/mol. Its IUPAC name is 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone
• PubChem CID: 159058826
• Molecular Formula: C76H108ClF4N25O6S3
• Molecular Weight: 1675.51 g/mol
• Exact Mass: 1673.77
• IUPAC Name: 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone
• SMILES: CC(=O)N1CCCCC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(NC3CCC(F)(F)CC3)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.CSc1nc(Cl)cc(-n2nc(C)cc2C)n1.CSc1nc(N2CCN(C(C)=O)CC2)cc(-n2nc(C)cc2C)n1.NC1CCC(F)(F)CC1
• InChI: InChI=1S/C21H29F2N7O.C16H22N6O3S.C16H22N6OS.C10H11ClN4S.C7H13NO.C6H11F2N/c1-14-12-15(2)30(27-14)19-13-18(29-10-8-28(9-11-29)16(3)31)25-20(26-19)24-17-4-6-21(22,23)7-5-17;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(3)23;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)24-4)21-7-5-20(6-8-21)13(3)23;1-6-4-7(2)15(14-6)9-5-8(11)12-10(13-9)16-3;1-7(9)8-5-3-2-4-6-8;7-6(8)3-1-5(9)2-4-6/h12-13,17H,4-11H2,1-3H3,(H,24,25,26);9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;4-5H,1-3H3;2-6H2,1H3;5H,1-4,9H2
• InChIKey: JYEWPSGVMGIFOE-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 337.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.51
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone?

The IUPAC name of 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone (CID 159058826) is 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone.

What is the SMILES notation for 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone?

The canonical SMILES for 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone is CC(=O)N1CCCCC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(NC3CCC(F)(F)CC3)n2)CC1.CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(S(C)(=O)=O)n2)CC1.CSc1nc(Cl)cc(-n2nc(C)cc2C)n1.CSc1nc(N2CCN(C(C)=O)CC2)cc(-n2nc(C)cc2C)n1.NC1CCC(F)(F)CC1.

What is the InChIKey of 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone?

The InChIKey is JYEWPSGVMGIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N7O.C16H22N6O3S.C16H22N6OS.C10H11ClN4S.C7H13NO.C6H11F2N/c1-14-12-15(2)30(27-14)19-13-18(29-10-8-28(9-11-29)16(3)31)25-20(26-19)24-17-4-6-21(22,23)7-5-17;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)26(4,24)25)21-7-5-20(6-8-21)13(3)23;1-11-9-12(2)22(19-11)15-10-14(17-16(18-15)24-4)21-7-5-20(6-8-21)13(3)23;1-6-4-7(2)15(14-6)9-5-8(11)12-10(13-9)16-3;1-7(9)8-5-3-2-4-6-8;7-6(8)3-1-5(9)2-4-6/h12-13,17H,4-11H2,1-3H3,(H,24,25,26);9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;4-5H,1-3H3;2-6H2,1H3;5H,1-4,9H2.

What are the key properties of 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone?

4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone has a molecular weight of 1675.51 g/mol, XLogP of 10.15, 12 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidine;4,4-difluorocyclohexan-1-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazin-1-yl]ethanone;1-piperidin-1-ylethanone is sourced from PubChem (CID 159058826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).