4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

C44H60BrN9 — CID 69092130

IUPAC4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN1CCC(c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)cc2)(N(c2nccc(-c3ccc(Br)cc3)n2)C2CC(C)(C)NC(C)(C)C2)CC1
InChIInChI=1S/C44H60BrN9/c1-40(2)26-34(27-41(3,4)51-40)48-38-46-22-18-36(49-38)30-10-14-32(15-11-30)44(20-24-53(9)25-21-44)54(35-28-42(5,6)52-43(7,8)29-35)39-47-23-19-37(50-39)31-12-16-33(45)17-13-31/h10-19,22-23,34-35,51-52H,20-21,24-29H2,1-9H3,(H,46,48,49)
InChIKeyBKRUWAYRKDSQNI-UHFFFAOYSA-N
MW794.93 g/mol
LogP8.82
Rot. Bonds8

About 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 69092130) has the molecular formula C44H60BrN9 and a molecular weight of 794.93 g/mol. Its IUPAC name is 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID69092130
Molecular FormulaC44H60BrN9
Molecular Weight794.93 g/mol
Exact Mass793.42
IUPAC Name4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN1CCC(c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)cc2)(N(c2nccc(-c3ccc(Br)cc3)n2)C2CC(C)(C)NC(C)(C)C2)CC1
InChIInChI=1S/C44H60BrN9/c1-40(2)26-34(27-41(3,4)51-40)48-38-46-22-18-36(49-38)30-10-14-32(15-11-30)44(20-24-53(9)25-21-44)54(35-28-42(5,6)52-43(7,8)29-35)39-47-23-19-37(50-39)31-12-16-33(45)17-13-31/h10-19,22-23,34-35,51-52H,20-21,24-29H2,1-9H3,(H,46,48,49)
InChIKeyBKRUWAYRKDSQNI-UHFFFAOYSA-N
XLogP8.82
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.93
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine (CID 69092130) is 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine is CN1CCC(c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)cc2)(N(c2nccc(-c3ccc(Br)cc3)n2)C2CC(C)(C)NC(C)(C)C2)CC1.
What is the InChIKey of 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is BKRUWAYRKDSQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60BrN9/c1-40(2)26-34(27-41(3,4)51-40)48-38-46-22-18-36(49-38)30-10-14-32(15-11-30)44(20-24-53(9)25-21-44)54(35-28-42(5,6)52-43(7,8)29-35)39-47-23-19-37(50-39)31-12-16-33(45)17-13-31/h10-19,22-23,34-35,51-52H,20-21,24-29H2,1-9H3,(H,46,48,49).
What are the key properties of 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 794.93 g/mol, XLogP of 8.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-(4-bromophenyl)pyrimidin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-methylpiperidin-4-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 69092130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).