(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

C26H32N6O4 — CID 176704177

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,N-dimethylprop-2-enamide
SMILESCOc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(O)cc31)C2
InChIInChI=1S/C26H32N6O4/c1-31(2)24(34)21(27)11-17-14-32(10-4-9-28-17)23-19-15-36-26(13-22(19)29-25(30-23)35-3)8-7-16-5-6-18(33)12-20(16)26/h5-6,11-12,33H,4,7-10,13-15,27H2,1-3H3/b21-11-
InChIKeyFPBMKDXSKREROV-NHDPSOOVSA-N
MW492.58 g/mol
LogP1.69
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,N-dimethylprop-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,N-dimethylprop-2-enamide (PubChem CID 176704177) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 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,N-dimethylprop-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,N-dimethylprop-2-enamide
PubChem CID176704177
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
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,N-dimethylprop-2-enamide
SMILESCOc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(O)cc31)C2
InChIInChI=1S/C26H32N6O4/c1-31(2)24(34)21(27)11-17-14-32(10-4-9-28-17)23-19-15-36-26(13-22(19)29-25(30-23)35-3)8-7-16-5-6-18(33)12-20(16)26/h5-6,11-12,33H,4,7-10,13-15,27H2,1-3H3/b21-11-
InChIKeyFPBMKDXSKREROV-NHDPSOOVSA-N
XLogP1.69
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.69
H-Bond Donors ≤ 52
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,N-dimethylprop-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
(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-(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
(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
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-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 176704345

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,N-dimethylprop-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,N-dimethylprop-2-enamide (CID 176704177) 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,N-dimethylprop-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,N-dimethylprop-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,N-dimethylprop-2-enamide is COc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(O)cc31)C2.
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,N-dimethylprop-2-enamide?
The InChIKey is FPBMKDXSKREROV-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-31(2)24(34)21(27)11-17-14-32(10-4-9-28-17)23-19-15-36-26(13-22(19)29-25(30-23)35-3)8-7-16-5-6-18(33)12-20(16)26/h5-6,11-12,33H,4,7-10,13-15,27H2,1-3H3/b21-11-.
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,N-dimethylprop-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,N-dimethylprop-2-enamide has a molecular weight of 492.58 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 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,N-dimethylprop-2-enamide is sourced from PubChem (CID 176704177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).