3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate

C24H27N7O2S — CID 10310961

IUPAC3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate
SMILESCc1cc(-c2cccc3nc(Sc4ccc(NC(=O)OCCCN(C)C)cc4)nc(N)c23)n[nH]1
InChIInChI=1S/C24H27N7O2S/c1-15-14-20(30-29-15)18-6-4-7-19-21(18)22(25)28-23(27-19)34-17-10-8-16(9-11-17)26-24(32)33-13-5-12-31(2)3/h4,6-11,14H,5,12-13H2,1-3H3,(H,26,32)(H,29,30)(H2,25,27,28)
InChIKeyOTPZBNAGTMLCLI-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.56
Rot. Bonds8

About 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate

3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate (PubChem CID 10310961) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate
PubChem CID10310961
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate
SMILESCc1cc(-c2cccc3nc(Sc4ccc(NC(=O)OCCCN(C)C)cc4)nc(N)c23)n[nH]1
InChIInChI=1S/C24H27N7O2S/c1-15-14-20(30-29-15)18-6-4-7-19-21(18)22(25)28-23(27-19)34-17-10-8-16(9-11-17)26-24(32)33-13-5-12-31(2)3/h4,6-11,14H,5,12-13H2,1-3H3,(H,26,32)(H,29,30)(H2,25,27,28)
InChIKeyOTPZBNAGTMLCLI-UHFFFAOYSA-N
XLogP4.56
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate (CID 10310961) is 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate is Cc1cc(-c2cccc3nc(Sc4ccc(NC(=O)OCCCN(C)C)cc4)nc(N)c23)n[nH]1.
What is the InChIKey of 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate?
The InChIKey is OTPZBNAGTMLCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-15-14-20(30-29-15)18-6-4-7-19-21(18)22(25)28-23(27-19)34-17-10-8-16(9-11-17)26-24(32)33-13-5-12-31(2)3/h4,6-11,14H,5,12-13H2,1-3H3,(H,26,32)(H,29,30)(H2,25,27,28).
What are the key properties of 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate?
3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)quinazolin-2-yl]sulfanylphenyl]carbamate is sourced from PubChem (CID 10310961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).