2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

C25H31N7O2S — CID 137031509

IUPAC2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESCC(=O)N1CCC2(CCN(c3nc(NC4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)C2)C1
InChIInChI=1S/C25H31N7O2S/c1-16(33)31-11-8-25(14-31)9-12-32(15-25)24-29-21(27-17-5-4-10-26-13-17)20(22(34)30-24)23-28-18-6-2-3-7-19(18)35-23/h2-3,6-7,17,26H,4-5,8-15H2,1H3,(H2,27,29,30,34)
InChIKeyZCMYWNOAJYFUMH-UHFFFAOYSA-N
MW493.64 g/mol
LogP2.66
Rot. Bonds4

About 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 137031509) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
PubChem CID137031509
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESCC(=O)N1CCC2(CCN(c3nc(NC4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)C2)C1
InChIInChI=1S/C25H31N7O2S/c1-16(33)31-11-8-25(14-31)9-12-32(15-25)24-29-21(27-17-5-4-10-26-13-17)20(22(34)30-24)23-28-18-6-2-3-7-19(18)35-23/h2-3,6-7,17,26H,4-5,8-15H2,1H3,(H2,27,29,30,34)
InChIKeyZCMYWNOAJYFUMH-UHFFFAOYSA-N
XLogP2.66
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (CID 137031509) is 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is CC(=O)N1CCC2(CCN(c3nc(NC4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)C2)C1.
What is the InChIKey of 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ZCMYWNOAJYFUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-16(33)31-11-8-25(14-31)9-12-32(15-25)24-29-21(27-17-5-4-10-26-13-17)20(22(34)30-24)23-28-18-6-2-3-7-19(18)35-23/h2-3,6-7,17,26H,4-5,8-15H2,1H3,(H2,27,29,30,34).
What are the key properties of 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 493.64 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137031509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).