tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride

C56H72Cl3FN12O7 — CID 160919563

About tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride

tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride (PubChem CID 160919563) has the molecular formula C56H72Cl3FN12O7 and a molecular weight of 1151.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride
• PubChem CID: 160919563
• Molecular Formula: C56H72Cl3FN12O7
• Molecular Weight: 1151.63 g/mol
• Exact Mass: 1149.48
• IUPAC Name: tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.[2H]CF
• InChI: InChI=1S/C27H31ClN6O3.C15H18ClN5.C12H15NO4.CH3F.CH4.ClH/c1-27(2,3)37-26(36)33-19-11-9-17(10-12-19)24(35)31-20-7-4-8-21(14-20)32-25-30-16-22(28)23(34-25)18-6-5-13-29-15-18;16-13-9-19-15(20-12-5-1-4-11(17)7-12)21-14(13)10-3-2-6-18-8-10;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2;;/h5-6,9-13,15-16,20-21H,4,7-8,14H2,1-3H3,(H,31,35)(H,33,36)(H,30,32,34);2-3,6,8-9,11-12H,1,4-5,7,17H2,(H,19,20,21);4-7H,1-3H3,(H,13,16)(H,14,15);1H3;1H4;1H/t20-,21+;11-,12+;;;;/m00..../s1/i;;;1D
• InChIKey: GXKSMCCGHBITPG-YJSBADHFSA-N
• XLogP: 12.94
• TPSA: 270.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.63
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride?

The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride (CID 160919563) is tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride?

The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride is C.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.[2H]CF.

What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride?

The InChIKey is GXKSMCCGHBITPG-YJSBADHFSA-N. The full InChI is InChI=1S/C27H31ClN6O3.C15H18ClN5.C12H15NO4.CH3F.CH4.ClH/c1-27(2,3)37-26(36)33-19-11-9-17(10-12-19)24(35)31-20-7-4-8-21(14-20)32-25-30-16-22(28)23(34-25)18-6-5-13-29-15-18;16-13-9-19-15(20-12-5-1-4-11(17)7-12)21-14(13)10-3-2-6-18-8-10;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2;;/h5-6,9-13,15-16,20-21H,4,7-8,14H2,1-3H3,(H,31,35)(H,33,36)(H,30,32,34);2-3,6,8-9,11-12H,1,4-5,7,17H2,(H,19,20,21);4-7H,1-3H3,(H,13,16)(H,14,15);1H3;1H4;1H/t20-,21+;11-,12+;;;;/m00..../s1/i;;;1D;;.

What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride?

tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride has a molecular weight of 1151.63 g/mol, XLogP of 12.94, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 160919563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).