N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide

C25H27N5O3S — CID 118041400

IUPACN-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
SMILESC#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(S(=O)(=O)N(C)C)ccc3C)ccc2n1
InChIInChI=1S/C25H27N5O3S/c1-5-24(31)27-22-7-6-8-23(22)29-25-26-15-18-13-17(10-12-21(18)28-25)20-14-19(11-9-16(20)2)34(32,33)30(3)4/h1,9-15,22-23H,6-8H2,2-4H3,(H,27,31)(H,26,28,29)/t22-,23+/m0/s1
InChIKeyMJKVLKWTLOAOJR-XZOQPEGZSA-N
MW477.59 g/mol
LogP2.94
Rot. Bonds6

About N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide

N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide (PubChem CID 118041400) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
PubChem CID118041400
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
SMILESC#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(S(=O)(=O)N(C)C)ccc3C)ccc2n1
InChIInChI=1S/C25H27N5O3S/c1-5-24(31)27-22-7-6-8-23(22)29-25-26-15-18-13-17(10-12-21(18)28-25)20-14-19(11-9-16(20)2)34(32,33)30(3)4/h1,9-15,22-23H,6-8H2,2-4H3,(H,27,31)(H,26,28,29)/t22-,23+/m0/s1
InChIKeyMJKVLKWTLOAOJR-XZOQPEGZSA-N
XLogP2.94
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The IUPAC name of N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide (CID 118041400) is N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide.
What is the SMILES notation for N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The canonical SMILES for N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide is C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(S(=O)(=O)N(C)C)ccc3C)ccc2n1.
What is the InChIKey of N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The InChIKey is MJKVLKWTLOAOJR-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-5-24(31)27-22-7-6-8-23(22)29-25-26-15-18-13-17(10-12-21(18)28-25)20-14-19(11-9-16(20)2)34(32,33)30(3)4/h1,9-15,22-23H,6-8H2,2-4H3,(H,27,31)(H,26,28,29)/t22-,23+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide has a molecular weight of 477.59 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide is sourced from PubChem (CID 118041400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).