1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one

C22H29N5O4S — CID 146177471

IUPAC1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1
InChIInChI=1S/C22H29N5O4S/c1-22(2,3)20(28)27-13-19(14-27)32(29,30)18-9-15(16-11-24-21(23)25-12-16)8-17(10-18)26-4-6-31-7-5-26/h8-12,19H,4-7,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyLMMZIHFTTNPANU-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.59
Rot. Bonds4

About 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 146177471) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID146177471
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1
InChIInChI=1S/C22H29N5O4S/c1-22(2,3)20(28)27-13-19(14-27)32(29,30)18-9-15(16-11-24-21(23)25-12-16)8-17(10-18)26-4-6-31-7-5-26/h8-12,19H,4-7,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyLMMZIHFTTNPANU-UHFFFAOYSA-N
XLogP1.59
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
CID 146177464
5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 175086964
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
CID 146177462
5-[3-(1H-indol-3-ylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177497
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-5-ylmethylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177523
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
ethane;3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylbenzenesulfonamide
CID 145387625
3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one (CID 146177471) is 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LMMZIHFTTNPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-22(2,3)20(28)27-13-19(14-27)32(29,30)18-9-15(16-11-24-21(23)25-12-16)8-17(10-18)26-4-6-31-7-5-26/h8-12,19H,4-7,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 459.57 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146177471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).