3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine

C48H49BrN8O2 — CID 159142932

IUPAC3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine
SMILESC#CCBr.C#CCN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(OC)c2)CC1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1
InChIInChI=1S/C24H24N4O.C21H22N4O.C3H3Br/c1-3-13-28-14-9-18(10-15-28)23-22(20-5-4-6-21(16-20)29-2)17-26-24(27-23)19-7-11-25-12-8-19;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;1-2-3-4/h1,4-8,11-12,16-18H,9-10,13-15H2,2H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;1H,3H2
InChIKeyKIHXZJKELFATBW-UHFFFAOYSA-N
MW849.88 g/mol
LogP8.72
Rot. Bonds9

About 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine

3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine (PubChem CID 159142932) has the molecular formula C48H49BrN8O2 and a molecular weight of 849.88 g/mol. Its IUPAC name is 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine
PubChem CID159142932
Molecular FormulaC48H49BrN8O2
Molecular Weight849.88 g/mol
Exact Mass848.32
IUPAC Name3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine
SMILESC#CCBr.C#CCN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(OC)c2)CC1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1
InChIInChI=1S/C24H24N4O.C21H22N4O.C3H3Br/c1-3-13-28-14-9-18(10-15-28)23-22(20-5-4-6-21(16-20)29-2)17-26-24(27-23)19-7-11-25-12-8-19;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;1-2-3-4/h1,4-8,11-12,16-18H,9-10,13-15H2,2H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;1H,3H2
InChIKeyKIHXZJKELFATBW-UHFFFAOYSA-N
XLogP8.72
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.88
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine
CID 90058459
5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
CID 90058268
2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
CID 158681093
4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
CID 42321474
3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile
CID 90058374
3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile
CID 71812248
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46954737
[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 42191212
2-cyclopropyl-5-(3-methoxyphenyl)-3-prop-2-ynylimidazol-4-amine
CID 62218804
N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 28783913
4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 29151200
cyclopropyl-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965192

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine (CID 159142932) is 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine is C#CCBr.C#CCN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(OC)c2)CC1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.
What is the InChIKey of 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine?
The InChIKey is KIHXZJKELFATBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O.C21H22N4O.C3H3Br/c1-3-13-28-14-9-18(10-15-28)23-22(20-5-4-6-21(16-20)29-2)17-26-24(27-23)19-7-11-25-12-8-19;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;1-2-3-4/h1,4-8,11-12,16-18H,9-10,13-15H2,2H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;1H,3H2.
What are the key properties of 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine?
3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine has a molecular weight of 849.88 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 159142932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).