tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

C30H31ClFN7O3 — CID 172531896

IUPACtert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4ncnc(Cl)n4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C30H31ClFN7O3/c1-18-7-5-8-19-12-13-33-25(24(18)19)39(21-9-6-14-38(16-21)29(41)42-30(2,3)4)26(40)22-11-10-20(15-23(22)32)36-28-35-17-34-27(31)37-28/h5,7-8,10-13,15,17,21H,6,9,14,16H2,1-4H3,(H,34,35,36,37)/t21-/m1/s1
InChIKeyQRLHCQNZEFSBLU-OAQYLSRUSA-N
MW592.08 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172531896) has the molecular formula C30H31ClFN7O3 and a molecular weight of 592.08 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
PubChem CID172531896
Molecular FormulaC30H31ClFN7O3
Molecular Weight592.08 g/mol
Exact Mass591.22
IUPAC Nametert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4ncnc(Cl)n4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C30H31ClFN7O3/c1-18-7-5-8-19-12-13-33-25(24(18)19)39(21-9-6-14-38(16-21)29(41)42-30(2,3)4)26(40)22-11-10-20(15-23(22)32)36-28-35-17-34-27(31)37-28/h5,7-8,10-13,15,17,21H,6,9,14,16H2,1-4H3,(H,34,35,36,37)/t21-/m1/s1
InChIKeyQRLHCQNZEFSBLU-OAQYLSRUSA-N
XLogP6.31
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.08
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532762
tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532993
tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532357
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532156
(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid
CID 172531899
methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
CID 172532140
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532262
1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid
CID 172533165
N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532846

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172531896) is tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4ncnc(Cl)n4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is QRLHCQNZEFSBLU-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31ClFN7O3/c1-18-7-5-8-19-12-13-33-25(24(18)19)39(21-9-6-14-38(16-21)29(41)42-30(2,3)4)26(40)22-11-10-20(15-23(22)32)36-28-35-17-34-27(31)37-28/h5,7-8,10-13,15,17,21H,6,9,14,16H2,1-4H3,(H,34,35,36,37)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 592.08 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172531896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).