(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H21BrN6O2 — CID 136918995

IUPAC(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1
InChIInChI=1S/C21H21BrN6O2/c1-13-18(20(30)25-16-7-3-9-23-12-16)19(14-5-2-6-15(22)11-14)28-21(24-13)26-17(27-28)8-4-10-29/h2-3,5-7,9,11-12,19,29H,4,8,10H2,1H3,(H,25,30)(H,24,26,27)/t19-/m0/s1
InChIKeyYZOKEZWRKQVRSW-IBGZPJMESA-N
MW469.34 g/mol
LogP3.29
Rot. Bonds6

About (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136918995) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136918995
Molecular FormulaC21H21BrN6O2
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC Name(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1
InChIInChI=1S/C21H21BrN6O2/c1-13-18(20(30)25-16-7-3-9-23-12-16)19(14-5-2-6-15(22)11-14)28-21(24-13)26-17(27-28)8-4-10-29/h2-3,5-7,9,11-12,19,29H,4,8,10H2,1H3,(H,25,30)(H,24,26,27)/t19-/m0/s1
InChIKeyYZOKEZWRKQVRSW-IBGZPJMESA-N
XLogP3.29
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824921
(7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883077
7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849863
(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1187697
(7R)-7-(3-bromophenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181676
7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575502
2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600822
(7R)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737298
(7S)-N-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135726216
7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481
7-(3-bromophenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4196175
7-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618748

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136918995) is (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1.
What is the InChIKey of (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YZOKEZWRKQVRSW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-13-18(20(30)25-16-7-3-9-23-12-16)19(14-5-2-6-15(22)11-14)28-21(24-13)26-17(27-28)8-4-10-29/h2-3,5-7,9,11-12,19,29H,4,8,10H2,1H3,(H,25,30)(H,24,26,27)/t19-/m0/s1.
What are the key properties of (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136918995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).