iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone

C22H29IN8O — CID 159700883

IUPACiodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone
SMILESCI.O=C(c1nc(Nc2nc(N3CCCCC3)nc3ccccc23)n[nH]1)N1CCCCC1
InChIInChI=1S/C21H26N8O.CH3I/c30-19(28-11-5-1-6-12-28)18-24-20(27-26-18)23-17-15-9-3-4-10-16(15)22-21(25-17)29-13-7-2-8-14-29;1-2/h3-4,9-10H,1-2,5-8,11-14H2,(H2,22,23,24,25,26,27);1H3
InChIKeyMXPHAOYMAQUTJR-UHFFFAOYSA-N
MW548.43 g/mol
LogP4.16
Rot. Bonds4

About iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone

iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone (PubChem CID 159700883) has the molecular formula C22H29IN8O and a molecular weight of 548.43 g/mol. Its IUPAC name is iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone.

Molecular Properties

Compound Nameiodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone
PubChem CID159700883
Molecular FormulaC22H29IN8O
Molecular Weight548.43 g/mol
Exact Mass548.15
IUPAC Nameiodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone
SMILESCI.O=C(c1nc(Nc2nc(N3CCCCC3)nc3ccccc23)n[nH]1)N1CCCCC1
InChIInChI=1S/C21H26N8O.CH3I/c30-19(28-11-5-1-6-12-28)18-24-20(27-26-18)23-17-15-9-3-4-10-16(15)22-21(25-17)29-13-7-2-8-14-29;1-2/h3-4,9-10H,1-2,5-8,11-14H2,(H2,22,23,24,25,26,27);1H3
InChIKeyMXPHAOYMAQUTJR-UHFFFAOYSA-N
XLogP4.16
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-pyrrolidin-1-ylquinazolin-4-amine
CID 10063638
ethane;1-phenyl-2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethanone
CID 164569939
4-N-(2-piperidin-1-ylquinazolin-4-yl)pyrimidine-2,4-diamine
CID 59213363
N-(5-methyl-1H-pyrazol-3-yl)-2-piperazin-1-ylquinazolin-4-amine
CID 11990505
2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide
CID 166243447
1-[4-(propan-2-ylamino)quinazolin-2-yl]piperidine-4-carboxamide
CID 91966112
[4-[(2-chloroquinazolin-4-yl)amino]phenyl]-piperidin-1-ylmethanone
CID 85471593
2-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 25178130
N-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
CID 166235366
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
4-chloro-2-piperidin-1-ylquinazoline
CID 15692068
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-phenylquinazolin-4-amine
CID 71690580

Frequently Asked Questions

What is the IUPAC name of iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone?
The IUPAC name of iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone (CID 159700883) is iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone.
What is the SMILES notation for iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone?
The canonical SMILES for iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone is CI.O=C(c1nc(Nc2nc(N3CCCCC3)nc3ccccc23)n[nH]1)N1CCCCC1.
What is the InChIKey of iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone?
The InChIKey is MXPHAOYMAQUTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O.CH3I/c30-19(28-11-5-1-6-12-28)18-24-20(27-26-18)23-17-15-9-3-4-10-16(15)22-21(25-17)29-13-7-2-8-14-29;1-2/h3-4,9-10H,1-2,5-8,11-14H2,(H2,22,23,24,25,26,27);1H3.
What are the key properties of iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone?
iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone has a molecular weight of 548.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;piperidin-1-yl-[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-1,2,4-triazol-5-yl]methanone is sourced from PubChem (CID 159700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).