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

C31H26BrClN4O — CID 71205256

IUPACtrans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C31H26BrClN4O/c32-26-14-15-37-29(17-28(36-30(26)37)23-8-4-5-9-27(23)33)34-18-20-10-12-21(13-11-20)19-35-31(38)25-16-24(25)22-6-2-1-3-7-22/h1-15,17,24-25,34H,16,18-19H2,(H,35,38)/t24-,25+/m0/s1
InChIKeyPDCQJLBRGSPYQO-LOSJGSFVSA-N
MW585.93 g/mol
LogP7.45
Rot. Bonds8

About 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

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 (PubChem CID 71205256) has the molecular formula C31H26BrClN4O and a molecular weight of 585.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID71205256
Molecular FormulaC31H26BrClN4O
Molecular Weight585.93 g/mol
Exact Mass584.10
IUPAC Nametrans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C31H26BrClN4O/c32-26-14-15-37-29(17-28(36-30(26)37)23-8-4-5-9-27(23)33)34-18-20-10-12-21(13-11-20)19-35-31(38)25-16-24(25)22-6-2-1-3-7-22/h1-15,17,24-25,34H,16,18-19H2,(H,35,38)/t24-,25+/m0/s1
InChIKeyPDCQJLBRGSPYQO-LOSJGSFVSA-N
XLogP7.45
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.93
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 21068279
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]-2-phenylbenzamide
CID 71205283
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]-3-methoxybenzamide
CID 71205246
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
CID 89297958
CID 89297958
trans-(1S,2S)-N-[(4-chlorophenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 887980
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 143090397
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
CID 70877231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PDCQJLBRGSPYQO-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H26BrClN4O/c32-26-14-15-37-29(17-28(36-30(26)37)23-8-4-5-9-27(23)33)34-18-20-10-12-21(13-11-20)19-35-31(38)25-16-24(25)22-6-2-1-3-7-22/h1-15,17,24-25,34H,16,18-19H2,(H,35,38)/t24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 585.93 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71205256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).