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

C21H22BrN5O — CID 162361988

IUPACN-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CC(C)N(C(=O)Nc4cccc(Br)c4)C(C)C3)c12
InChIInChI=1S/C21H22BrN5O/c1-12-10-23-20-18(12)19(24-11-25-20)15-7-13(2)27(14(3)8-15)21(28)26-17-6-4-5-16(22)9-17/h4-7,9-11,13-14H,8H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyCMIPYMAGVYHNJA-UHFFFAOYSA-N
MW440.35 g/mol
LogP5.13
Rot. Bonds2

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

N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162361988) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162361988
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC NameN-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CC(C)N(C(=O)Nc4cccc(Br)c4)C(C)C3)c12
InChIInChI=1S/C21H22BrN5O/c1-12-10-23-20-18(12)19(24-11-25-20)15-7-13(2)27(14(3)8-15)21(28)26-17-6-4-5-16(22)9-17/h4-7,9-11,13-14H,8H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyCMIPYMAGVYHNJA-UHFFFAOYSA-N
XLogP5.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162361988) is N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CC(C)N(C(=O)Nc4cccc(Br)c4)C(C)C3)c12.
What is the InChIKey of N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is CMIPYMAGVYHNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-12-10-23-20-18(12)19(24-11-25-20)15-7-13(2)27(14(3)8-15)21(28)26-17-6-4-5-16(22)9-17/h4-7,9-11,13-14H,8H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 440.35 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162361988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).