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

C18H19BrN6O — CID 44542628

IUPACN-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C18H19BrN6O/c1-12-10-20-16-15(12)17(22-11-21-16)24-5-7-25(8-6-24)18(26)23-14-4-2-3-13(19)9-14/h2-4,9-11H,5-8H2,1H3,(H,23,26)(H,20,21,22)
InChIKeyDCEWGZDEKYCLOP-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.38
Rot. Bonds2

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

N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 44542628) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID44542628
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC NameN-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C18H19BrN6O/c1-12-10-20-16-15(12)17(22-11-21-16)24-5-7-25(8-6-24)18(26)23-14-4-2-3-13(19)9-14/h2-4,9-11H,5-8H2,1H3,(H,23,26)(H,20,21,22)
InChIKeyDCEWGZDEKYCLOP-UHFFFAOYSA-N
XLogP3.38
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 44542628) is N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c12.
What is the InChIKey of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is DCEWGZDEKYCLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-12-10-20-16-15(12)17(22-11-21-16)24-5-7-25(8-6-24)18(26)23-14-4-2-3-13(19)9-14/h2-4,9-11H,5-8H2,1H3,(H,23,26)(H,20,21,22).
What are the key properties of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 44542628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).