5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine

C21H29N5O3S — CID 175086964

IUPAC5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
SMILESCC(C)(C)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1
InChIInChI=1S/C21H29N5O3S/c1-21(2,3)26-13-19(14-26)30(27,28)18-9-15(16-11-23-20(22)24-12-16)8-17(10-18)25-4-6-29-7-5-25/h8-12,19H,4-7,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyXBYMQOYLSXWSFJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.82
Rot. Bonds4

About 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine

5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine (PubChem CID 175086964) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
PubChem CID175086964
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
SMILESCC(C)(C)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1
InChIInChI=1S/C21H29N5O3S/c1-21(2,3)26-13-19(14-26)30(27,28)18-9-15(16-11-23-20(22)24-12-16)8-17(10-18)25-4-6-29-7-5-25/h8-12,19H,4-7,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyXBYMQOYLSXWSFJ-UHFFFAOYSA-N
XLogP1.82
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.82
H-Bond Donors ≤ 51
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
3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
CID 146177464
5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 159472513
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
CID 146177462
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
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
N-methyl-5-(3-methyl-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 170120856
3-[6-(2-aminopyrimidin-5-yl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 68917549

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
The IUPAC name of 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine (CID 175086964) is 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine is CC(C)(C)N1CC(S(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)C1.
What is the InChIKey of 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
The InChIKey is XBYMQOYLSXWSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-21(2,3)26-13-19(14-26)30(27,28)18-9-15(16-11-23-20(22)24-12-16)8-17(10-18)25-4-6-29-7-5-25/h8-12,19H,4-7,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine?
5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine has a molecular weight of 431.56 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 175086964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).