N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide

C27H27N5O3S — CID 68942291

IUPACN-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cc(-c3ccc4ncnc(NC5CC5)c4c3)ccn2)C2CC2)cc1
InChIInChI=1S/C27H27N5O3S/c1-35-23-7-9-24(10-8-23)36(33,34)32(22-5-6-22)16-21-14-19(12-13-28-21)18-2-11-26-25(15-18)27(30-17-29-26)31-20-3-4-20/h2,7-15,17,20,22H,3-6,16H2,1H3,(H,29,30,31)
InChIKeySWYQQWIKUPYKNS-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.63
Rot. Bonds9

About N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide

N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 68942291) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID68942291
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cc(-c3ccc4ncnc(NC5CC5)c4c3)ccn2)C2CC2)cc1
InChIInChI=1S/C27H27N5O3S/c1-35-23-7-9-24(10-8-23)36(33,34)32(22-5-6-22)16-21-14-19(12-13-28-21)18-2-11-26-25(15-18)27(30-17-29-26)31-20-3-4-20/h2,7-15,17,20,22H,3-6,16H2,1H3,(H,29,30,31)
InChIKeySWYQQWIKUPYKNS-UHFFFAOYSA-N
XLogP4.63
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide (CID 68942291) is N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2cc(-c3ccc4ncnc(NC5CC5)c4c3)ccn2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is SWYQQWIKUPYKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-35-23-7-9-24(10-8-23)36(33,34)32(22-5-6-22)16-21-14-19(12-13-28-21)18-2-11-26-25(15-18)27(30-17-29-26)31-20-3-4-20/h2,7-15,17,20,22H,3-6,16H2,1H3,(H,29,30,31).
What are the key properties of N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide?
N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[4-[4-(cyclopropylamino)quinazolin-6-yl]-2-pyridinyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 68942291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).