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

C19H27N5O3S — CID 97360418

IUPAC(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O
InChIInChI=1S/C19H27N5O3S/c1-22-10-7-19(16(22)25)14-23(17-20-8-2-9-21-17)13-18(19)5-11-24(12-6-18)28(26,27)15-3-4-15/h2,8-9,15H,3-7,10-14H2,1H3/t19-/m1/s1
InChIKeyYDTPTDIKWWEUAP-LJQANCHMSA-N
MW405.52 g/mol
LogP0.72
Rot. Bonds3

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

(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360418) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360418
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O
InChIInChI=1S/C19H27N5O3S/c1-22-10-7-19(16(22)25)14-23(17-20-8-2-9-21-17)13-18(19)5-11-24(12-6-18)28(26,27)15-3-4-15/h2,8-9,15H,3-7,10-14H2,1H3/t19-/m1/s1
InChIKeyYDTPTDIKWWEUAP-LJQANCHMSA-N
XLogP0.72
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
(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
7-cyclopropylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane
CID 97472640
2-cyclopropylsulfonyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 155902701
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
2-cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 118744483
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
(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360590
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360418) is (5R)-9-cyclopropylsulfonyl-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-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O.
What is the InChIKey of (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is YDTPTDIKWWEUAP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-22-10-7-19(16(22)25)14-23(17-20-8-2-9-21-17)13-18(19)5-11-24(12-6-18)28(26,27)15-3-4-15/h2,8-9,15H,3-7,10-14H2,1H3/t19-/m1/s1.
What are the key properties of (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 405.52 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).