N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C19H20BrN5O — CID 44542475

IUPACN-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C19H20BrN5O/c1-12-10-21-17-16(12)18(23-11-22-17)25-7-5-13(6-8-25)19(26)24-15-4-2-3-14(20)9-15/h2-4,9-11,13H,5-8H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyIQWWRYFXGXTCRB-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.88
Rot. Bonds3

About N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 44542475) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID44542475
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC NameN-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C19H20BrN5O/c1-12-10-21-17-16(12)18(23-11-22-17)25-7-5-13(6-8-25)19(26)24-15-4-2-3-14(20)9-15/h2-4,9-11,13H,5-8H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyIQWWRYFXGXTCRB-UHFFFAOYSA-N
XLogP3.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 44542475) is N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Br)c4)CC3)c12.
What is the InChIKey of N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is IQWWRYFXGXTCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-12-10-21-17-16(12)18(23-11-22-17)25-7-5-13(6-8-25)19(26)24-15-4-2-3-14(20)9-15/h2-4,9-11,13H,5-8H2,1H3,(H,24,26)(H,21,22,23).
What are the key properties of N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 44542475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).