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

C19H21BrN6O — CID 58195430

IUPACN-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
SMILESCC[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C19H21BrN6O/c1-2-12-5-3-8-26(11-12)16-13(20)9-23-17-15(16)14(10-24-17)25-19(27)18-21-6-4-7-22-18/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,23,24)(H,25,27)/t12-/m1/s1
InChIKeyBURONHBPXNZZBN-GFCCVEGCSA-N
MW429.32 g/mol
LogP3.99
Rot. Bonds4

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

N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide (PubChem CID 58195430) has the molecular formula C19H21BrN6O and a molecular weight of 429.32 g/mol. Its IUPAC name is N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
PubChem CID58195430
Molecular FormulaC19H21BrN6O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC NameN-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide
SMILESCC[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1
InChIInChI=1S/C19H21BrN6O/c1-2-12-5-3-8-26(11-12)16-13(20)9-23-17-15(16)14(10-24-17)25-19(27)18-21-6-4-7-22-18/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,23,24)(H,25,27)/t12-/m1/s1
InChIKeyBURONHBPXNZZBN-GFCCVEGCSA-N
XLogP3.99
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

VX 509
CID 59422203
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide
CID 46917793
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596354
9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596356
US10399987, Example 20
CID 126537451
3-[(3R,4R)-4-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 60165955
1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone
CID 164619797
1-[4-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164620868
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
[4-(6-Bromo-7-piperazin-1-yl-3H-imidazo[4,5-b]pyridin-2-yl)-phenyl]-dimethylamine
CID 23585419
(R)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187230
(S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187232

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide (CID 58195430) is N-[5-bromo-4-[(3R)-3-ethylpiperidin-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-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide is CC[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ncccn4)c23)C1.
What is the InChIKey of N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is BURONHBPXNZZBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BrN6O/c1-2-12-5-3-8-26(11-12)16-13(20)9-23-17-15(16)14(10-24-17)25-19(27)18-21-6-4-7-22-18/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,23,24)(H,25,27)/t12-/m1/s1.
What are the key properties of N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide?
N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 429.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 58195430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).