(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one

About (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one

(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one (PubChem CID 130426956) has the molecular formula C30H34N6O2S and a molecular weight of 542.71 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name	(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one
PubChem CID	130426956
Molecular Formula	C30H34N6O2S
Molecular Weight	542.71 g/mol
Exact Mass	542.25
IUPAC Name	(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one
SMILES	[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CC2(C1)CN(C(=O)/C=C(/CN(C)C)SC)C2
InChI	InChI=1S/C30H34N6O2S/c1-35(2)17-25(39-3)13-27(37)36-18-30(19-36)14-22(15-30)34-29-26(16-32-20-33-29)28(31)21-9-11-24(12-10-21)38-23-7-5-4-6-8-23/h4-13,16,20,22,31H,14-15,17-19H2,1-3H3,(H,32,33,34)/b25-13-,31-28+
InChIKey	ZJHOVZRWFIKBJE-HJEKTSHMSA-N
XLogP	4.90
TPSA	94.44 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one?

The IUPAC name of (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one (CID 130426956) is (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one.

What is the SMILES notation for (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one?

The canonical SMILES for (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CC2(C1)CN(C(=O)/C=C(/CN(C)C)SC)C2.

What is the InChIKey of (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one?

The InChIKey is ZJHOVZRWFIKBJE-HJEKTSHMSA-N. The full InChI is InChI=1S/C30H34N6O2S/c1-35(2)17-25(39-3)13-27(37)36-18-30(19-36)14-22(15-30)34-29-26(16-32-20-33-29)28(31)21-9-11-24(12-10-21)38-23-7-5-4-6-8-23/h4-13,16,20,22,31H,14-15,17-19H2,1-3H3,(H,32,33,34)/b25-13-,31-28+.

What are the key properties of (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one?

(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one has a molecular weight of 542.71 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one is sourced from PubChem (CID 130426956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).