(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C18H27N5O3S — CID 97360415

IUPAC(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)C[C@@]21CCN(C)C1=O
InChIInChI=1S/C18H27N5O3S/c1-3-27(25,26)23-11-5-17(6-12-23)13-22(16-19-8-4-9-20-16)14-18(17)7-10-21(2)15(18)24/h4,8-9H,3,5-7,10-14H2,1-2H3/t18-/m1/s1
InChIKeyJFCGFGFYWATGLK-GOSISDBHSA-N
MW393.51 g/mol
LogP0.58
Rot. Bonds3

About (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360415) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360415
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)C[C@@]21CCN(C)C1=O
InChIInChI=1S/C18H27N5O3S/c1-3-27(25,26)23-11-5-17(6-12-23)13-22(16-19-8-4-9-20-16)14-18(17)7-10-21(2)15(18)24/h4,8-9H,3,5-7,10-14H2,1-2H3/t18-/m1/s1
InChIKeyJFCGFGFYWATGLK-GOSISDBHSA-N
XLogP0.58
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360418
(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360412
3-methyl-4-oxo-N-propan-2-yl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131660778
(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360392
(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360396
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360469
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171673167
8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 97370123
(5S)-2-ethylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 97450240
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516

Frequently Asked Questions

What is the IUPAC name of (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360415) is (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)C[C@@]21CCN(C)C1=O.
What is the InChIKey of (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is JFCGFGFYWATGLK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-3-27(25,26)23-11-5-17(6-12-23)13-22(16-19-8-4-9-20-16)14-18(17)7-10-21(2)15(18)24/h4,8-9H,3,5-7,10-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 393.51 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).