N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide

C29H24BrClN4O2 — CID 71205246

IUPACN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)ccn34)cc2)c1
InChIInChI=1S/C29H24BrClN4O2/c1-37-22-6-4-5-21(15-22)29(36)33-18-20-11-9-19(10-12-20)17-32-27-16-26(23-7-2-3-8-25(23)31)34-28-24(30)13-14-35(27)28/h2-16,32H,17-18H2,1H3,(H,33,36)
InChIKeyKWTVRXNPFQCRHN-UHFFFAOYSA-N
MW575.89 g/mol
LogP6.97
Rot. Bonds8

About N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide (PubChem CID 71205246) has the molecular formula C29H24BrClN4O2 and a molecular weight of 575.89 g/mol. Its IUPAC name is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide
PubChem CID71205246
Molecular FormulaC29H24BrClN4O2
Molecular Weight575.89 g/mol
Exact Mass574.08
IUPAC NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)ccn34)cc2)c1
InChIInChI=1S/C29H24BrClN4O2/c1-37-22-6-4-5-21(15-22)29(36)33-18-20-11-9-19(10-12-20)17-32-27-16-26(23-7-2-3-8-25(23)31)34-28-24(30)13-14-35(27)28/h2-16,32H,17-18H2,1H3,(H,33,36)
InChIKeyKWTVRXNPFQCRHN-UHFFFAOYSA-N
XLogP6.97
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
CID 71205302
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide
CID 71205253
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide
CID 71205283
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591
trans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 71205256
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
CID 89055259
CID 89055259
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
2-bromo-6-chloro-N-[(3-methoxyphenyl)methyl]benzamide
CID 86296545

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide (CID 71205246) is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)ccn34)cc2)c1.
What is the InChIKey of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide?
The InChIKey is KWTVRXNPFQCRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrClN4O2/c1-37-22-6-4-5-21(15-22)29(36)33-18-20-11-9-19(10-12-20)17-32-27-16-26(23-7-2-3-8-25(23)31)34-28-24(30)13-14-35(27)28/h2-16,32H,17-18H2,1H3,(H,33,36).
What are the key properties of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide?
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide has a molecular weight of 575.89 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 71205246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).