N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide

C25H27ClN6O2S — CID 164809130

IUPACN-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
SMILESCC(Nc1ncnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CCN(C)C)c3)cc12)c1ccccc1
InChIInChI=1S/C25H27ClN6O2S/c1-17(18-7-5-4-6-8-18)30-25-21-13-19(9-10-22(21)28-16-29-25)20-14-23(24(26)27-15-20)31-35(33,34)12-11-32(2)3/h4-10,13-17,31H,11-12H2,1-3H3,(H,28,29,30)
InChIKeyJKPGZJLDDBMEQX-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.82
Rot. Bonds9

About N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide

N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide (PubChem CID 164809130) has the molecular formula C25H27ClN6O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
PubChem CID164809130
Molecular FormulaC25H27ClN6O2S
Molecular Weight511.05 g/mol
Exact Mass510.16
IUPAC NameN-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
SMILESCC(Nc1ncnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CCN(C)C)c3)cc12)c1ccccc1
InChIInChI=1S/C25H27ClN6O2S/c1-17(18-7-5-4-6-8-18)30-25-21-13-19(9-10-22(21)28-16-29-25)20-14-23(24(26)27-15-20)31-35(33,34)12-11-32(2)3/h4-10,13-17,31H,11-12H2,1-3H3,(H,28,29,30)
InChIKeyJKPGZJLDDBMEQX-UHFFFAOYSA-N
XLogP4.82
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide (CID 164809130) is N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide is CC(Nc1ncnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)CCN(C)C)c3)cc12)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
The InChIKey is JKPGZJLDDBMEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-17(18-7-5-4-6-8-18)30-25-21-13-19(9-10-22(21)28-16-29-25)20-14-23(24(26)27-15-20)31-35(33,34)12-11-32(2)3/h4-10,13-17,31H,11-12H2,1-3H3,(H,28,29,30).
What are the key properties of N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide has a molecular weight of 511.05 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide is sourced from PubChem (CID 164809130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).