N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide

C34H53N11O — CID 118965995

IUPACN-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1cn(CCCNCCCNC2CCCCC2)nn1)C1CCN(c2nc(NC3CCNCC3)c3ccccc3n2)CC1
InChIInChI=1S/C34H53N11O/c46-33(38-24-29-25-45(43-42-29)21-7-17-35-16-6-18-37-27-8-2-1-3-9-27)26-14-22-44(23-15-26)34-40-31-11-5-4-10-30(31)32(41-34)39-28-12-19-36-20-13-28/h4-5,10-11,25-28,35-37H,1-3,6-9,12-24H2,(H,38,46)(H,39,40,41)
InChIKeyLUQGUAMUONIUBV-UHFFFAOYSA-N
MW631.87 g/mol
LogP3.21
Rot. Bonds15

About N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide

N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide (PubChem CID 118965995) has the molecular formula C34H53N11O and a molecular weight of 631.87 g/mol. Its IUPAC name is N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide
PubChem CID118965995
Molecular FormulaC34H53N11O
Molecular Weight631.87 g/mol
Exact Mass631.44
IUPAC NameN-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1cn(CCCNCCCNC2CCCCC2)nn1)C1CCN(c2nc(NC3CCNCC3)c3ccccc3n2)CC1
InChIInChI=1S/C34H53N11O/c46-33(38-24-29-25-45(43-42-29)21-7-17-35-16-6-18-37-27-8-2-1-3-9-27)26-14-22-44(23-15-26)34-40-31-11-5-4-10-30(31)32(41-34)39-28-12-19-36-20-13-28/h4-5,10-11,25-28,35-37H,1-3,6-9,12-24H2,(H,38,46)(H,39,40,41)
InChIKeyLUQGUAMUONIUBV-UHFFFAOYSA-N
XLogP3.21
TPSA136.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.87
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
CID 134812662
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]quinolin-6-yl}cyclohexane-1-carboxamide
CID 4244680
1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
CID 138320049
1-[4-[[2-[(1-Methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone
CID 162423118
CID 118965258
CID 118965258
4-[[4-(4-Acetylpiperazin-1-yl)cyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]quinazoline-6-carbonitrile
CID 155549965
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea
CID 155562003
(S)-1-methyl-N-(7-oxo-1-(5-(quinolin-2-yl)-1H-imidazol-2-yl)nonyl)piperidine-4-carboxamide
CID 44158009
(S)-1-methyl-N-(7-oxo-1-(5-(quinolin-3-yl)-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44158010
1-benzyl-N-[4-[[[7-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 45487499
N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
CID 51030833

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide (CID 118965995) is N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide is O=C(NCc1cn(CCCNCCCNC2CCCCC2)nn1)C1CCN(c2nc(NC3CCNCC3)c3ccccc3n2)CC1.
What is the InChIKey of N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide?
The InChIKey is LUQGUAMUONIUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N11O/c46-33(38-24-29-25-45(43-42-29)21-7-17-35-16-6-18-37-27-8-2-1-3-9-27)26-14-22-44(23-15-26)34-40-31-11-5-4-10-30(31)32(41-34)39-28-12-19-36-20-13-28/h4-5,10-11,25-28,35-37H,1-3,6-9,12-24H2,(H,38,46)(H,39,40,41).
What are the key properties of N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide?
N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide has a molecular weight of 631.87 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-1-[4-(piperidin-4-ylamino)quinazolin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 118965995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).