(2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C20H23BrN6O — CID 44542471

IUPAC(2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3C[C@@H](C)N(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIInChI=1S/C20H23BrN6O/c1-12-8-22-18-17(12)19(24-11-23-18)26-9-13(2)27(14(3)10-26)20(28)25-16-6-4-5-15(21)7-16/h4-8,11,13-14H,9-10H2,1-3H3,(H,25,28)(H,22,23,24)/t13-,14+
InChIKeyGRLGLNJPPWPUSU-OKILXGFUSA-N
MW443.35 g/mol
LogP4.16
Rot. Bonds2

About (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

(2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 44542471) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID44542471
Molecular FormulaC20H23BrN6O
Molecular Weight443.35 g/mol
Exact Mass442.11
IUPAC Name(2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3C[C@@H](C)N(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIInChI=1S/C20H23BrN6O/c1-12-8-22-18-17(12)19(24-11-23-18)26-9-13(2)27(14(3)10-26)20(28)25-16-6-4-5-15(21)7-16/h4-8,11,13-14H,9-10H2,1-3H3,(H,25,28)(H,22,23,24)/t13-,14+
InChIKeyGRLGLNJPPWPUSU-OKILXGFUSA-N
XLogP4.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 44542471) is (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1c[nH]c2ncnc(N3C[C@@H](C)N(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is GRLGLNJPPWPUSU-OKILXGFUSA-N. The full InChI is InChI=1S/C20H23BrN6O/c1-12-8-22-18-17(12)19(24-11-23-18)26-9-13(2)27(14(3)10-26)20(28)25-16-6-4-5-15(21)7-16/h4-8,11,13-14H,9-10H2,1-3H3,(H,25,28)(H,22,23,24)/t13-,14+.
What are the key properties of (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 44542471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).