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

C17H19BrClN7O — CID 67045438

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C17H18BrN7O.ClH/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);1H/t10-;/m1./s1
InChIKeyVQHDZIYCOTVXHI-HNCPQSOCSA-N
MW452.74 g/mol
LogP2.72
Rot. Bonds3

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride (PubChem CID 67045438) has the molecular formula C17H19BrClN7O and a molecular weight of 452.74 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;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride
PubChem CID67045438
Molecular FormulaC17H19BrClN7O
Molecular Weight452.74 g/mol
Exact Mass451.05
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C17H18BrN7O.ClH/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);1H/t10-;/m1./s1
InChIKeyVQHDZIYCOTVXHI-HNCPQSOCSA-N
XLogP2.72
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 52.72
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;hydrochloride?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride (CID 67045438) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is VQHDZIYCOTVXHI-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H18BrN7O.ClH/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);1H/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;hydrochloride?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide;hydrochloride has a molecular weight of 452.74 g/mol, XLogP of 2.72, 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;hydrochloride is sourced from PubChem (CID 67045438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).