cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C28H32BrN9O2 — CID 149311422

IUPACcis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CN5CCNCCC5=O)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C28H32BrN9O2/c1-28(26(40)30-2)7-5-19(14-28)34-27-33-15-21-24(29)36-38(25(21)35-27)20-12-17-4-3-8-32-23(17)18(13-20)16-37-11-10-31-9-6-22(37)39/h3-4,8,12-13,15,19,31H,5-7,9-11,14,16H2,1-2H3,(H,30,40)(H,33,34,35)/t19-,28-/m1/s1
InChIKeyXYRIREDOJCRSFH-WHLCRQNOSA-N
MW606.53 g/mol
LogP3.16
Rot. Bonds6

About cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 149311422) has the molecular formula C28H32BrN9O2 and a molecular weight of 606.53 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID149311422
Molecular FormulaC28H32BrN9O2
Molecular Weight606.53 g/mol
Exact Mass605.19
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CN5CCNCCC5=O)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C28H32BrN9O2/c1-28(26(40)30-2)7-5-19(14-28)34-27-33-15-21-24(29)36-38(25(21)35-27)20-12-17-4-3-8-32-23(17)18(13-20)16-37-11-10-31-9-6-22(37)39/h3-4,8,12-13,15,19,31H,5-7,9-11,14,16H2,1-2H3,(H,30,40)(H,33,34,35)/t19-,28-/m1/s1
InChIKeyXYRIREDOJCRSFH-WHLCRQNOSA-N
XLogP3.16
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 149311422) is cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[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-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CN5CCNCCC5=O)c5ncccc5c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is XYRIREDOJCRSFH-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H32BrN9O2/c1-28(26(40)30-2)7-5-19(14-28)34-27-33-15-21-24(29)36-38(25(21)35-27)20-12-17-4-3-8-32-23(17)18(13-20)16-37-11-10-31-9-6-22(37)39/h3-4,8,12-13,15,19,31H,5-7,9-11,14,16H2,1-2H3,(H,30,40)(H,33,34,35)/t19-,28-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 606.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 149311422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).