N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C53H58Cl2N12O6 — CID 157302655

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 157302655) has the molecular formula C53H58Cl2N12O6 and a molecular weight of 1030.03 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 157302655
• Molecular Formula: C53H58Cl2N12O6
• Molecular Weight: 1030.03 g/mol
• Exact Mass: 1028.40
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O
• InChI: InChI=1S/C29H33ClN6O4.C24H25ClN6O2/c1-16-9-25(34-28(39)40-29(4,5)6)33-17(2)22(16)13-32-27(38)23-15-36(35-26(23)18(3)37)14-19-7-8-24-20(10-19)11-21(30)12-31-24;1-13-6-22(26)29-14(2)19(13)10-28-24(33)20-12-31(30-23(20)15(3)32)11-16-4-5-21-17(7-16)8-18(25)9-27-21/h7-12,15,18,37H,13-14H2,1-6H3,(H,32,38)(H,33,34,39);4-9,12,15,32H,10-11H2,1-3H3,(H2,26,29)(H,28,33)
• InChIKey: BCBWGBGURCYRLU-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 250.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1030.03
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 157302655) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is BCBWGBGURCYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4.C24H25ClN6O2/c1-16-9-25(34-28(39)40-29(4,5)6)33-17(2)22(16)13-32-27(38)23-15-36(35-26(23)18(3)37)14-19-7-8-24-20(10-19)11-21(30)12-31-24;1-13-6-22(26)29-14(2)19(13)10-28-24(33)20-12-31(30-23(20)15(3)32)11-16-4-5-21-17(7-16)8-18(25)9-27-21/h7-12,15,18,37H,13-14H2,1-6H3,(H,32,38)(H,33,34,39);4-9,12,15,32H,10-11H2,1-3H3,(H2,26,29)(H,28,33).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 1030.03 g/mol, XLogP of 9.19, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 157302655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).