cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide

C22H22BrN7O — CID 150279663

IUPACcis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/t14-,22-/m1/s1
InChIKeyGFHSMQOOGNEJQV-JLCFBVMHSA-N
MW480.37 g/mol
LogP3.84
Rot. Bonds4

About cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 150279663) has the molecular formula C22H22BrN7O and a molecular weight of 480.37 g/mol. Its IUPAC name is cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID150279663
Molecular FormulaC22H22BrN7O
Molecular Weight480.37 g/mol
Exact Mass479.11
IUPAC Namecis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/t14-,22-/m1/s1
InChIKeyGFHSMQOOGNEJQV-JLCFBVMHSA-N
XLogP3.84
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 150279663) is cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is GFHSMQOOGNEJQV-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/t14-,22-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 480.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 150279663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).