tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride

C51H59ClF4N14O8S — CID 164993722

IUPACtert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(S(C)(=O)=O)nc32)C1.Cl.Cn1cc(N)cn1.Cn1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n([C@@H]4CCCNC4)c3n2)cn1
InChIInChI=1S/C24H26F2N4O6S.C22H21F2N7O2.C4H7N3.CH4.ClH/c1-24(2,3)36-23(32)29-9-5-6-16(13-29)30-20-14(12-27-22(28-20)37(4,33)34)10-19(21(30)31)35-18-8-7-15(25)11-17(18)26;1-30-12-15(10-27-30)28-22-26-9-13-7-19(33-18-5-4-14(23)8-17(18)24)21(32)31(20(13)29-22)16-3-2-6-25-11-16;1-7-3-4(5)2-6-7;;/h7-8,10-12,16H,5-6,9,13H2,1-4H3;4-5,7-10,12,16,25H,2-3,6,11H2,1H3,(H,26,28,29);2-3H,5H2,1H3;1H4;1H/t2*16-;;;/m11.../s1
InChIKeyOOMAMUDBSQCVEL-WWUGNDHESA-N
MW1139.63 g/mol
LogP8.16
Rot. Bonds9

About tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride

tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride (PubChem CID 164993722) has the molecular formula C51H59ClF4N14O8S and a molecular weight of 1139.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride
PubChem CID164993722
Molecular FormulaC51H59ClF4N14O8S
Molecular Weight1139.63 g/mol
Exact Mass1138.40
IUPAC Nametert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(S(C)(=O)=O)nc32)C1.Cl.Cn1cc(N)cn1.Cn1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n([C@@H]4CCCNC4)c3n2)cn1
InChIInChI=1S/C24H26F2N4O6S.C22H21F2N7O2.C4H7N3.CH4.ClH/c1-24(2,3)36-23(32)29-9-5-6-16(13-29)30-20-14(12-27-22(28-20)37(4,33)34)10-19(21(30)31)35-18-8-7-15(25)11-17(18)26;1-30-12-15(10-27-30)28-22-26-9-13-7-19(33-18-5-4-14(23)8-17(18)24)21(32)31(20(13)29-22)16-3-2-6-25-11-16;1-7-3-4(5)2-6-7;;/h7-8,10-12,16H,5-6,9,13H2,1-4H3;4-5,7-10,12,16,25H,2-3,6,11H2,1H3,(H,26,28,29);2-3H,5H2,1H3;1H4;1H/t2*16-;;;/m11.../s1
InChIKeyOOMAMUDBSQCVEL-WWUGNDHESA-N
XLogP8.16
TPSA263.42 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.63
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride?
The IUPAC name of tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride (CID 164993722) is tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride?
The canonical SMILES for tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride is C.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(S(C)(=O)=O)nc32)C1.Cl.Cn1cc(N)cn1.Cn1cc(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n([C@@H]4CCCNC4)c3n2)cn1.
What is the InChIKey of tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride?
The InChIKey is OOMAMUDBSQCVEL-WWUGNDHESA-N. The full InChI is InChI=1S/C24H26F2N4O6S.C22H21F2N7O2.C4H7N3.CH4.ClH/c1-24(2,3)36-23(32)29-9-5-6-16(13-29)30-20-14(12-27-22(28-20)37(4,33)34)10-19(21(30)31)35-18-8-7-15(25)11-17(18)26;1-30-12-15(10-27-30)28-22-26-9-13-7-19(33-18-5-4-14(23)8-17(18)24)21(32)31(20(13)29-22)16-3-2-6-25-11-16;1-7-3-4(5)2-6-7;;/h7-8,10-12,16H,5-6,9,13H2,1-4H3;4-5,7-10,12,16,25H,2-3,6,11H2,1H3,(H,26,28,29);2-3H,5H2,1H3;1H4;1H/t2*16-;;;/m11.../s1.
What are the key properties of tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride?
tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride has a molecular weight of 1139.63 g/mol, XLogP of 8.16, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-(2,4-difluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate;6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-8-[(3R)-piperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one;methane;1-methylpyrazol-4-amine;hydrochloride is sourced from PubChem (CID 164993722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).