phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate

C28H27N5O5S — CID 59380116

IUPACphenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccncc2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C28H27N5O5S/c1-20-18-37-16-15-33(20)26-17-23(19-39(35,36)25-11-13-29-14-12-25)30-27(32-26)21-7-9-22(10-8-21)31-28(34)38-24-5-3-2-4-6-24/h2-14,17,20H,15-16,18-19H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyQZRDFRYIUHEXPO-FQEVSTJZSA-N
MW545.62 g/mol
LogP4.35
Rot. Bonds7

About phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate (PubChem CID 59380116) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
PubChem CID59380116
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC Namephenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccncc2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C28H27N5O5S/c1-20-18-37-16-15-33(20)26-17-23(19-39(35,36)25-11-13-29-14-12-25)30-27(32-26)21-7-9-22(10-8-21)31-28(34)38-24-5-3-2-4-6-24/h2-14,17,20H,15-16,18-19H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyQZRDFRYIUHEXPO-FQEVSTJZSA-N
XLogP4.35
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate (CID 59380116) is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccncc2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1.
What is the InChIKey of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is QZRDFRYIUHEXPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-20-18-37-16-15-33(20)26-17-23(19-39(35,36)25-11-13-29-14-12-25)30-27(32-26)21-7-9-22(10-8-21)31-28(34)38-24-5-3-2-4-6-24/h2-14,17,20H,15-16,18-19H2,1H3,(H,31,34)/t20-/m0/s1.
What are the key properties of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 545.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 59380116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).