N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide

C17H16BrN7O2 — CID 167929187

IUPACN-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide
SMILESO=C(NC1(C2CN(C(=O)c3ncnc4[nH]cc(Br)c34)C2)CC1)c1cnc[nH]1
InChIInChI=1S/C17H16BrN7O2/c18-10-3-20-14-12(10)13(22-8-23-14)16(27)25-5-9(6-25)17(1-2-17)24-15(26)11-4-19-7-21-11/h3-4,7-9H,1-2,5-6H2,(H,19,21)(H,24,26)(H,20,22,23)
InChIKeyUYOYFDNGOGMRTI-UHFFFAOYSA-N
MW430.27 g/mol
LogP1.48
Rot. Bonds4

About N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide

N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide (PubChem CID 167929187) has the molecular formula C17H16BrN7O2 and a molecular weight of 430.27 g/mol. Its IUPAC name is N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide
PubChem CID167929187
Molecular FormulaC17H16BrN7O2
Molecular Weight430.27 g/mol
Exact Mass429.05
IUPAC NameN-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide
SMILESO=C(NC1(C2CN(C(=O)c3ncnc4[nH]cc(Br)c34)C2)CC1)c1cnc[nH]1
InChIInChI=1S/C17H16BrN7O2/c18-10-3-20-14-12(10)13(22-8-23-14)16(27)25-5-9(6-25)17(1-2-17)24-15(26)11-4-19-7-21-11/h3-4,7-9H,1-2,5-6H2,(H,19,21)(H,24,26)(H,20,22,23)
InChIKeyUYOYFDNGOGMRTI-UHFFFAOYSA-N
XLogP1.48
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 166398657
N-(4-(4-(2-aminoacetyl)piperazin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)nicotinamide
CID 44198123
N-[5-bromo-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44198254
N-[5-bromo-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44198255
N-[4-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44513178
N-(5-bromo-4-(3-(pyridin-2-yl)pyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)nicotinamide
CID 44513180
N-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44513517
N-[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44517240
(4-methyl-1H-pyrrol-2-yl)-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,8-diazaspiro[2.6]nonan-4-yl]methanone
CID 56645393
N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 58195442
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 58195468
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 58195514

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide (CID 167929187) is N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide is O=C(NC1(C2CN(C(=O)c3ncnc4[nH]cc(Br)c34)C2)CC1)c1cnc[nH]1.
What is the InChIKey of N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide?
The InChIKey is UYOYFDNGOGMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7O2/c18-10-3-20-14-12(10)13(22-8-23-14)16(27)25-5-9(6-25)17(1-2-17)24-15(26)11-4-19-7-21-11/h3-4,7-9H,1-2,5-6H2,(H,19,21)(H,24,26)(H,20,22,23).
What are the key properties of N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide?
N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide has a molecular weight of 430.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 167929187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).