(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

C27H33ClN6O4 — CID 176703825

About (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

(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 (PubChem CID 176703825) has the molecular formula C27H33ClN6O4 and a molecular weight of 541.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 176703825
• Molecular Formula: C27H33ClN6O4
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.23
• IUPAC Name: (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
• SMILES: COc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCCc3c(Cl)cc(O)cc31)C2
• InChI: InChI=1S/C27H33ClN6O4/c1-33(2)25(36)22(29)10-16-14-34(9-5-8-30-16)24-19-15-38-27(13-23(19)31-26(32-24)37-3)7-4-6-18-20(27)11-17(35)12-21(18)28/h10-12,35H,4-9,13-15,29H2,1-3H3/b22-10-
• InChIKey: JLDAPYKGKHSMEW-YVNNLAQVSA-N
• XLogP: 2.73
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCCc3c(Cl)cc(O)cc31)C2.

What is the InChIKey of (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?

The InChIKey is JLDAPYKGKHSMEW-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-33(2)25(36)22(29)10-16-14-34(9-5-8-30-16)24-19-15-38-27(13-23(19)31-26(32-24)37-3)7-4-6-18-20(27)11-17(35)12-21(18)28/h10-12,35H,4-9,13-15,29H2,1-3H3/b22-10-.

What are the key properties of (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?

(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 has a molecular weight of 541.05 g/mol, XLogP of 2.73, 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-(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 is sourced from PubChem (CID 176703825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).