N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide

C17H18BrN7O — CID 58195544

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C17H18BrN7O/c18-11-7-22-15-13(14(11)25-6-1-3-10(19)9-25)12(8-23-15)24-17(26)16-20-4-2-5-21-16/h2,4-5,7-8,10H,1,3,6,9,19H2,(H,22,23)(H,24,26)/t10-/m1/s1
InChIKeyXNVYTZQWERKOAQ-SNVBAGLBSA-N
MW416.28 g/mol
LogP2.30
Rot. Bonds3

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide (PubChem CID 58195544) has the molecular formula C17H18BrN7O and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
PubChem CID58195544
Molecular FormulaC17H18BrN7O
Molecular Weight416.28 g/mol
Exact Mass415.08
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C17H18BrN7O/c18-11-7-22-15-13(14(11)25-6-1-3-10(19)9-25)12(8-23-15)24-17(26)16-20-4-2-5-21-16/h2,4-5,7-8,10H,1,3,6,9,19H2,(H,22,23)(H,24,26)/t10-/m1/s1
InChIKeyXNVYTZQWERKOAQ-SNVBAGLBSA-N
XLogP2.30
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide (CID 58195544) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is XNVYTZQWERKOAQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18BrN7O/c18-11-7-22-15-13(14(11)25-6-1-3-10(19)9-25)12(8-23-15)24-17(26)16-20-4-2-5-21-16/h2,4-5,7-8,10H,1,3,6,9,19H2,(H,22,23)(H,24,26)/t10-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 416.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 58195544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).