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

C18H20BrN7O — CID 67045489

IUPACN-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
SMILESCN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C18H20BrN7O/c1-20-11-4-2-7-26(10-11)15-12(19)8-23-16-14(15)13(9-24-16)25-18(27)17-21-5-3-6-22-17/h3,5-6,8-9,11,20H,2,4,7,10H2,1H3,(H,23,24)(H,25,27)/t11-/m1/s1
InChIKeyWBYHZIFOGFDQFB-LLVKDONJSA-N
MW430.31 g/mol
LogP2.56
Rot. Bonds4

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

N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide (PubChem CID 67045489) has the molecular formula C18H20BrN7O and a molecular weight of 430.31 g/mol. Its IUPAC name is N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
PubChem CID67045489
Molecular FormulaC18H20BrN7O
Molecular Weight430.31 g/mol
Exact Mass429.09
IUPAC NameN-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
SMILESCN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C18H20BrN7O/c1-20-11-4-2-7-26(10-11)15-12(19)8-23-16-14(15)13(9-24-16)25-18(27)17-21-5-3-6-22-17/h3,5-6,8-9,11,20H,2,4,7,10H2,1H3,(H,23,24)(H,25,27)/t11-/m1/s1
InChIKeyWBYHZIFOGFDQFB-LLVKDONJSA-N
XLogP2.56
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide (CID 67045489) is N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide is CN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1.
What is the InChIKey of N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is WBYHZIFOGFDQFB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20BrN7O/c1-20-11-4-2-7-26(10-11)15-12(19)8-23-16-14(15)13(9-24-16)25-18(27)17-21-5-3-6-22-17/h3,5-6,8-9,11,20H,2,4,7,10H2,1H3,(H,23,24)(H,25,27)/t11-/m1/s1.
What are the key properties of N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 430.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[(3R)-3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 67045489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).