N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide

C27H27N5O3S — CID 44826898

IUPACN-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1
InChIInChI=1S/C27H27N5O3S/c1-18-17-25(32-13-15-35-16-14-32)30-27(28-18)29-21-7-9-22(10-8-21)31-36(33,34)24-12-6-20-4-2-3-19-5-11-23(24)26(19)20/h2-4,6-10,12,17,31H,5,11,13-16H2,1H3,(H,28,29,30)
InChIKeyKSEFVOINNTXAQI-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.42
Rot. Bonds6

About N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide

N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide (PubChem CID 44826898) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide
PubChem CID44826898
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide
SMILESCc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1
InChIInChI=1S/C27H27N5O3S/c1-18-17-25(32-13-15-35-16-14-32)30-27(28-18)29-21-7-9-22(10-8-21)31-36(33,34)24-12-6-20-4-2-3-19-5-11-23(24)26(19)20/h2-4,6-10,12,17,31H,5,11,13-16H2,1H3,(H,28,29,30)
InChIKeyKSEFVOINNTXAQI-UHFFFAOYSA-N
XLogP4.42
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
The IUPAC name of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide (CID 44826898) is N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide.
What is the SMILES notation for N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
The canonical SMILES for N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide is Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
The InChIKey is KSEFVOINNTXAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-18-17-25(32-13-15-35-16-14-32)30-27(28-18)29-21-7-9-22(10-8-21)31-36(33,34)24-12-6-20-4-2-3-19-5-11-23(24)26(19)20/h2-4,6-10,12,17,31H,5,11,13-16H2,1H3,(H,28,29,30).
What are the key properties of N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-1,2-dihydroacenaphthylene-3-sulfonamide is sourced from PubChem (CID 44826898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).