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

C21H25N5O2S — CID 97360396

IUPAC(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccsc2)CC3)C1=O
InChIInChI=1S/C21H25N5O2S/c1-24-9-6-21(18(24)28)15-26(19-22-7-2-8-23-19)14-20(21)4-10-25(11-5-20)17(27)16-3-12-29-13-16/h2-3,7-8,12-13H,4-6,9-11,14-15H2,1H3/t21-/m1/s1
InChIKeyLPZAIQIPKYSLAA-OAQYLSRUSA-N
MW411.53 g/mol
LogP2.13
Rot. Bonds2

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

(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360396) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360396
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccsc2)CC3)C1=O
InChIInChI=1S/C21H25N5O2S/c1-24-9-6-21(18(24)28)15-26(19-22-7-2-8-23-19)14-20(21)4-10-25(11-5-20)17(27)16-3-12-29-13-16/h2-3,7-8,12-13H,4-6,9-11,14-15H2,1H3/t21-/m1/s1
InChIKeyLPZAIQIPKYSLAA-OAQYLSRUSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360392
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
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-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
(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
2-methyl-9-(thiophene-3-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 131680090
[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450078
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
9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131639578
(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439611
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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360396) is (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccsc2)CC3)C1=O.
What is the InChIKey of (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is LPZAIQIPKYSLAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-24-9-6-21(18(24)28)15-26(19-22-7-2-8-23-19)14-20(21)4-10-25(11-5-20)17(27)16-3-12-29-13-16/h2-3,7-8,12-13H,4-6,9-11,14-15H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 411.53 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).