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

C21H20BrN5O — CID 162361976

IUPACN-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIInChI=1S/C21H20BrN5O/c22-15-2-1-3-16(10-15)26-21(28)27-8-6-14(7-9-27)19-18-17(13-4-5-13)11-23-20(18)25-12-24-19/h1-3,6,10-13H,4-5,7-9H2,(H,26,28)(H,23,24,25)
InChIKeyUQALTEQUTRQRQK-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.92
Rot. Bonds3

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

N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162361976) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162361976
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC NameN-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIInChI=1S/C21H20BrN5O/c22-15-2-1-3-16(10-15)26-21(28)27-8-6-14(7-9-27)19-18-17(13-4-5-13)11-23-20(18)25-12-24-19/h1-3,6,10-13H,4-5,7-9H2,(H,26,28)(H,23,24,25)
InChIKeyUQALTEQUTRQRQK-UHFFFAOYSA-N
XLogP4.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162361976) is N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1.
What is the InChIKey of N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is UQALTEQUTRQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c22-15-2-1-3-16(10-15)26-21(28)27-8-6-14(7-9-27)19-18-17(13-4-5-13)11-23-20(18)25-12-24-19/h1-3,6,10-13H,4-5,7-9H2,(H,26,28)(H,23,24,25).
What are the key properties of N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 438.33 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162361976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).