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

C49H50Cl2N12O4 — CID 157456749

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C27H29ClN6O3.C22H21ClN6O/c1-16-10-24(32-26(36)37-27(3,4)5)31-17(2)21(16)14-30-25(35)23-8-9-34(33-23)15-18-6-7-22-19(11-18)12-20(28)13-29-22;1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h6-13H,14-15H2,1-5H3,(H,30,35)(H,31,32,36);3-10H,11-12H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyBTLIAYUBICDORA-UHFFFAOYSA-N
MW941.92 g/mol
LogP9.08
Rot. Bonds11

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 157456749) has the molecular formula C49H50Cl2N12O4 and a molecular weight of 941.92 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID157456749
Molecular FormulaC49H50Cl2N12O4
Molecular Weight941.92 g/mol
Exact Mass940.35
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C27H29ClN6O3.C22H21ClN6O/c1-16-10-24(32-26(36)37-27(3,4)5)31-17(2)21(16)14-30-25(35)23-8-9-34(33-23)15-18-6-7-22-19(11-18)12-20(28)13-29-22;1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h6-13H,14-15H2,1-5H3,(H,30,35)(H,31,32,36);3-10H,11-12H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyBTLIAYUBICDORA-UHFFFAOYSA-N
XLogP9.08
TPSA209.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.92
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Related Compounds

tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
US10301284, Example 22
CID 134178489
US10301284, Example 116
CID 134178640
US10301284, Example 108
CID 134177940
US10301284, Example 13
CID 134177977
US10301284, Example 33
CID 134178009
US10301284, Example 76
CID 134178075
US10301284, Example 1
CID 134178166
US10301284, Example 19
CID 134178487
US10301284, Example 26
CID 134178498
US10301284, Example 36
CID 134178518
US10301284, Example 27
CID 134178786

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-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]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 157456749) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-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]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-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]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(N)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is BTLIAYUBICDORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3.C22H21ClN6O/c1-16-10-24(32-26(36)37-27(3,4)5)31-17(2)21(16)14-30-25(35)23-8-9-34(33-23)15-18-6-7-22-19(11-18)12-20(28)13-29-22;1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h6-13H,14-15H2,1-5H3,(H,30,35)(H,31,32,36);3-10H,11-12H2,1-2H3,(H2,24,27)(H,26,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 941.92 g/mol, XLogP of 9.08, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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]pyrazole-3-carboxamide;tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 157456749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).