(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide

C25H30N6O4 — CID 176703933

IUPAC(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(N)=C/C1=NCCCN(c2nc(OC)nc3c2COC2(CCc4ccc(O)cc42)C3)C1
InChIInChI=1S/C25H30N6O4/c1-27-23(33)20(26)10-16-13-31(9-3-8-28-16)22-18-14-35-25(12-21(18)29-24(30-22)34-2)7-6-15-4-5-17(32)11-19(15)25/h4-5,10-11,32H,3,6-9,12-14,26H2,1-2H3,(H,27,33)/b20-10-
InChIKeySJKGVFJUWGPDML-JMIUGGIZSA-N
MW478.55 g/mol
LogP1.34
Rot. Bonds4

About (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide

(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide (PubChem CID 176703933) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide
PubChem CID176703933
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(N)=C/C1=NCCCN(c2nc(OC)nc3c2COC2(CCc4ccc(O)cc42)C3)C1
InChIInChI=1S/C25H30N6O4/c1-27-23(33)20(26)10-16-13-31(9-3-8-28-16)22-18-14-35-25(12-21(18)29-24(30-22)34-2)7-6-15-4-5-17(32)11-19(15)25/h4-5,10-11,32H,3,6-9,12-14,26H2,1-2H3,(H,27,33)/b20-10-
InChIKeySJKGVFJUWGPDML-JMIUGGIZSA-N
XLogP1.34
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide with MolForge

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Related Compounds

(Z)-2-amino-3-[1-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704289
(Z)-2-amino-3-[1-[5-(difluoromethoxy)-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176703710
(Z)-2-amino-3-[1-[7-(difluoromethoxy)-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704361
(Z)-2-amino-3-[1-[5-(difluoromethoxy)-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703709
(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703932
(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704176
(Z)-2-amino-3-[1-[7-(difluoromethoxy)-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704360
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 167977800
(Z)-2-amino-3-[1-(5-chloro-6-hydroxy-2'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176703663
(Z)-2-amino-3-[1-(8-chloro-6-hydroxy-2'-methoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176703825
(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176703956
(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704177

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide (CID 176703933) is (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide is CNC(=O)/C(N)=C/C1=NCCCN(c2nc(OC)nc3c2COC2(CCc4ccc(O)cc42)C3)C1.
What is the InChIKey of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide?
The InChIKey is SJKGVFJUWGPDML-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-27-23(33)20(26)10-16-13-31(9-3-8-28-16)22-18-14-35-25(12-21(18)29-24(30-22)34-2)7-6-15-4-5-17(32)11-19(15)25/h4-5,10-11,32H,3,6-9,12-14,26H2,1-2H3,(H,27,33)/b20-10-.
What are the key properties of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide?
(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide has a molecular weight of 478.55 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 176703933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).