N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide

C28H26N6O2S — CID 121378119

IUPACN-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccncc2)c2ccncc2)c2ccccc2n1
InChIInChI=1S/C28H26N6O2S/c1-19-17-22(34-37(2,35)36)7-8-23(19)28-32-26-6-4-3-5-24(26)27(33-28)31-18-25(20-9-13-29-14-10-20)21-11-15-30-16-12-21/h3-17,25,34H,18H2,1-2H3,(H,31,32,33)
InChIKeyNYWIGZWEYNJNPO-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.01
Rot. Bonds8

About N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide

N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide (PubChem CID 121378119) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide
PubChem CID121378119
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC NameN-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccncc2)c2ccncc2)c2ccccc2n1
InChIInChI=1S/C28H26N6O2S/c1-19-17-22(34-37(2,35)36)7-8-23(19)28-32-26-6-4-3-5-24(26)27(33-28)31-18-25(20-9-13-29-14-10-20)21-11-15-30-16-12-21/h3-17,25,34H,18H2,1-2H3,(H,31,32,33)
InChIKeyNYWIGZWEYNJNPO-UHFFFAOYSA-N
XLogP5.01
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide (CID 121378119) is N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide is Cc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccncc2)c2ccncc2)c2ccccc2n1.
What is the InChIKey of N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide?
The InChIKey is NYWIGZWEYNJNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-19-17-22(34-37(2,35)36)7-8-23(19)28-32-26-6-4-3-5-24(26)27(33-28)31-18-25(20-9-13-29-14-10-20)21-11-15-30-16-12-21/h3-17,25,34H,18H2,1-2H3,(H,31,32,33).
What are the key properties of N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide?
N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,2-dipyridin-4-ylethylamino)quinazolin-2-yl]-3-methylphenyl]methanesulfonamide is sourced from PubChem (CID 121378119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).