2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide

C81H84N10O9S — CID 160870766

About 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide

2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide (PubChem CID 160870766) has the molecular formula C81H84N10O9S and a molecular weight of 1373.69 g/mol. Its IUPAC name is 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide.

Molecular Properties

• Compound Name: 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide
• PubChem CID: 160870766
• Molecular Formula: C81H84N10O9S
• Molecular Weight: 1373.69 g/mol
• Exact Mass: 1372.61
• IUPAC Name: 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide
• SMILES: C#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CCC4=O.Cc1ccc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C29H38N4O3S.C27H22N2O4.C25H24N4O2/c1-22-10-15-27(30-23-11-13-25(14-12-23)36-19-18-33-16-5-6-17-33)32-28(22)31-24-8-7-9-26(20-24)37(34,35)21-29(2,3)4;1-26-27(32,13-30)12-20(33-26)28-17-8-4-2-6-14(17)23-22-16(10-11-19(22)31)21-15-7-3-5-9-18(15)29(26)25(21)24(23)28;1-2-12-27-25(30)21-7-5-20(6-8-21)23-11-13-26-24(28-23)18-19-3-9-22(10-4-19)29-14-16-31-17-15-29/h7-15,20H,5-6,16-19,21H2,1-4H3,(H2,30,31,32);2-9,20,30,32H,10-13H2,1H3;1,3-11,13H,12,14-18H2,(H,27,30)/t;20-,26+,27+;/m.1./s1
• InChIKey: SLSMWOIYCVIXPO-LMSZWQAJSA-N
• XLogP: 13.47
• TPSA: 227.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.69
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide?

The IUPAC name of 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide (CID 160870766) is 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide.

What is the SMILES notation for 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide?

The canonical SMILES for 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CCC4=O.Cc1ccc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.

What is the InChIKey of 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide?

The InChIKey is SLSMWOIYCVIXPO-LMSZWQAJSA-N. The full InChI is InChI=1S/C29H38N4O3S.C27H22N2O4.C25H24N4O2/c1-22-10-15-27(30-23-11-13-25(14-12-23)36-19-18-33-16-5-6-17-33)32-28(22)31-24-8-7-9-26(20-24)37(34,35)21-29(2,3)4;1-26-27(32,13-30)12-20(33-26)28-17-8-4-2-6-14(17)23-22-16(10-11-19(22)31)21-15-7-3-5-9-18(15)29(26)25(21)24(23)28;1-2-12-27-25(30)21-7-5-20(6-8-21)23-11-13-26-24(28-23)18-19-3-9-22(10-4-19)29-14-16-31-17-15-29/h7-15,20H,5-6,16-19,21H2,1-4H3,(H2,30,31,32);2-9,20,30,32H,10-13H2,1H3;1,3-11,13H,12,14-18H2,(H,27,30)/t;20-,26+,27+;/m.1./s1.

What are the key properties of 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide?

2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide has a molecular weight of 1373.69 g/mol, XLogP of 13.47, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-3-methyl-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-2,6-diamine;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 160870766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).