3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide

C18H22N6O4S — CID 146177464

IUPAC3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
SMILESNC(=O)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1
InChIInChI=1S/C18H22N6O4S/c19-17-21-8-13(9-22-17)12-5-14(23-1-3-28-4-2-23)7-15(6-12)29(26,27)16-10-24(11-16)18(20)25/h5-9,16H,1-4,10-11H2,(H2,20,25)(H2,19,21,22)
InChIKeyDQCCJKOIQDDDJX-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.10
Rot. Bonds4

About 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide

3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide (PubChem CID 146177464) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
PubChem CID146177464
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
SMILESNC(=O)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1
InChIInChI=1S/C18H22N6O4S/c19-17-21-8-13(9-22-17)12-5-14(23-1-3-28-4-2-23)7-15(6-12)29(26,27)16-10-24(11-16)18(20)25/h5-9,16H,1-4,10-11H2,(H2,20,25)(H2,19,21,22)
InChIKeyDQCCJKOIQDDDJX-UHFFFAOYSA-N
XLogP0.10
TPSA144.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 146177471
5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 175086964
5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 159472513
N-cyclopropyl-5-[3-morpholin-4-yl-5-(oxolan-3-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 146177394
5-[3-(1H-indol-3-ylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177497
5-[3-(1H-indol-5-ylmethylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177523
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
CID 146177462
5-[6-morpholin-4-yl-4-[(3S)-oxolan-3-yl]sulfonyl-2-pyridinyl]pyrimidin-2-amine
CID 146173235
4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine
CID 161293393
6-morpholin-4-yl-1H-benzimidazole-4-carboxamide
CID 123491353
3-[6-(2-aminopyrimidin-5-yl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 68917549
3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide?
The IUPAC name of 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide (CID 146177464) is 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide.
What is the SMILES notation for 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide?
The canonical SMILES for 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide is NC(=O)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1.
What is the InChIKey of 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide?
The InChIKey is DQCCJKOIQDDDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c19-17-21-8-13(9-22-17)12-5-14(23-1-3-28-4-2-23)7-15(6-12)29(26,27)16-10-24(11-16)18(20)25/h5-9,16H,1-4,10-11H2,(H2,20,25)(H2,19,21,22).
What are the key properties of 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide?
3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 146177464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).