phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate

C30H28FN5O5S — CID 76561499

IUPACphenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
SMILESCC1COCCN1c1cc(C2(S(=O)(=O)c3ccc(F)cc3)CC2)nc(-c2ccc(NC(=O)Oc3ccccc3)nc2)n1
InChIInChI=1S/C30H28FN5O5S/c1-20-19-40-16-15-36(20)27-17-25(30(13-14-30)42(38,39)24-10-8-22(31)9-11-24)33-28(35-27)21-7-12-26(32-18-21)34-29(37)41-23-5-3-2-4-6-23/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,34,37)
InChIKeyIJTPFJAJXIBCME-UHFFFAOYSA-N
MW589.65 g/mol
LogP4.98
Rot. Bonds7

About phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate

phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate (PubChem CID 76561499) has the molecular formula C30H28FN5O5S and a molecular weight of 589.65 g/mol. Its IUPAC name is phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
PubChem CID76561499
Molecular FormulaC30H28FN5O5S
Molecular Weight589.65 g/mol
Exact Mass589.18
IUPAC Namephenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
SMILESCC1COCCN1c1cc(C2(S(=O)(=O)c3ccc(F)cc3)CC2)nc(-c2ccc(NC(=O)Oc3ccccc3)nc2)n1
InChIInChI=1S/C30H28FN5O5S/c1-20-19-40-16-15-36(20)27-17-25(30(13-14-30)42(38,39)24-10-8-22(31)9-11-24)33-28(35-27)21-7-12-26(32-18-21)34-29(37)41-23-5-3-2-4-6-23/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,34,37)
InChIKeyIJTPFJAJXIBCME-UHFFFAOYSA-N
XLogP4.98
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 76561296
CID 143741439
CID 143741439
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
1-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68953416
1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68842410
2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid
CID 68842791
1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68956815
1-[4-[4-[1-(2,5-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87597705
1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
CID 89213595
1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596499
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate (CID 76561499) is phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate is CC1COCCN1c1cc(C2(S(=O)(=O)c3ccc(F)cc3)CC2)nc(-c2ccc(NC(=O)Oc3ccccc3)nc2)n1.
What is the InChIKey of phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate?
The InChIKey is IJTPFJAJXIBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5S/c1-20-19-40-16-15-36(20)27-17-25(30(13-14-30)42(38,39)24-10-8-22(31)9-11-24)33-28(35-27)21-7-12-26(32-18-21)34-29(37)41-23-5-3-2-4-6-23/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,34,37).
What are the key properties of phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate?
phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate has a molecular weight of 589.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 76561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).