bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone

C51H70N12O7S2 — CID 168859665

IUPACbis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone
SMILESCS(=O)(=O)N1CCC(Nc2cc(C(=O)c3cc(NC4CCN(S(C)(=O)=O)CC4)nc(N4CC[C@@H](O)[C@H](N5CCc6ccccc6C5)CC4)n3)nc(N3CC[C@@H](O)[C@H](N4CCc5ccccc5C4)CC3)n2)CC1
InChIInChI=1S/C51H70N12O7S2/c1-71(67,68)62-27-13-39(14-28-62)52-47-31-41(54-50(56-47)58-23-17-43(45(64)19-25-58)60-21-11-35-7-3-5-9-37(35)33-60)49(66)42-32-48(53-40-15-29-63(30-16-40)72(2,69)70)57-51(55-42)59-24-18-44(46(65)20-26-59)61-22-12-36-8-4-6-10-38(36)34-61/h3-10,31-32,39-40,43-46,64-65H,11-30,33-34H2,1-2H3,(H,52,54,56)(H,53,55,57)/t43-,44-,45-,46-/m1/s1
InChIKeyGJJOKJRFSZPCQA-AXRJLGSNSA-N
MW1027.33 g/mol
LogP2.95
Rot. Bonds12

About bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone

bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone (PubChem CID 168859665) has the molecular formula C51H70N12O7S2 and a molecular weight of 1027.33 g/mol. Its IUPAC name is bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Namebis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone
PubChem CID168859665
Molecular FormulaC51H70N12O7S2
Molecular Weight1027.33 g/mol
Exact Mass1026.49
IUPAC Namebis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone
SMILESCS(=O)(=O)N1CCC(Nc2cc(C(=O)c3cc(NC4CCN(S(C)(=O)=O)CC4)nc(N4CC[C@@H](O)[C@H](N5CCc6ccccc6C5)CC4)n3)nc(N3CC[C@@H](O)[C@H](N4CCc5ccccc5C4)CC3)n2)CC1
InChIInChI=1S/C51H70N12O7S2/c1-71(67,68)62-27-13-39(14-28-62)52-47-31-41(54-50(56-47)58-23-17-43(45(64)19-25-58)60-21-11-35-7-3-5-9-37(35)33-60)49(66)42-32-48(53-40-15-29-63(30-16-40)72(2,69)70)57-51(55-42)59-24-18-44(46(65)20-26-59)61-22-12-36-8-4-6-10-38(36)34-61/h3-10,31-32,39-40,43-46,64-65H,11-30,33-34H2,1-2H3,(H,52,54,56)(H,53,55,57)/t43-,44-,45-,46-/m1/s1
InChIKeyGJJOKJRFSZPCQA-AXRJLGSNSA-N
XLogP2.95
TPSA220.87 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.33
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone?
The IUPAC name of bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone (CID 168859665) is bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone.
What is the SMILES notation for bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone?
The canonical SMILES for bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone is CS(=O)(=O)N1CCC(Nc2cc(C(=O)c3cc(NC4CCN(S(C)(=O)=O)CC4)nc(N4CC[C@@H](O)[C@H](N5CCc6ccccc6C5)CC4)n3)nc(N3CC[C@@H](O)[C@H](N4CCc5ccccc5C4)CC3)n2)CC1.
What is the InChIKey of bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone?
The InChIKey is GJJOKJRFSZPCQA-AXRJLGSNSA-N. The full InChI is InChI=1S/C51H70N12O7S2/c1-71(67,68)62-27-13-39(14-28-62)52-47-31-41(54-50(56-47)58-23-17-43(45(64)19-25-58)60-21-11-35-7-3-5-9-37(35)33-60)49(66)42-32-48(53-40-15-29-63(30-16-40)72(2,69)70)57-51(55-42)59-24-18-44(46(65)20-26-59)61-22-12-36-8-4-6-10-38(36)34-61/h3-10,31-32,39-40,43-46,64-65H,11-30,33-34H2,1-2H3,(H,52,54,56)(H,53,55,57)/t43-,44-,45-,46-/m1/s1.
What are the key properties of bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone?
bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone has a molecular weight of 1027.33 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepan-1-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 168859665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).