N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C34H35N7O4 — CID 123767128

IUPACN-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCOc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)C=CCN(C)C4CC4)c3)c3ncnc(N)c32)ccc1OCc1ccccc1
InChIInChI=1S/C34H35N7O4/c1-38(24-14-15-24)18-8-13-30(42)39(2)25-11-7-12-26(19-25)41-33-31(32(35)36-22-37-33)40(34(41)43)27-16-17-28(29(20-27)44-3)45-21-23-9-5-4-6-10-23/h4-13,16-17,19-20,22,24H,14-15,18,21H2,1-3H3,(H2,35,36,37)
InChIKeyXHJPWMCBHKFEHO-UHFFFAOYSA-N
MW605.70 g/mol
LogP4.35
Rot. Bonds11

About N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 123767128) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID123767128
Molecular FormulaC34H35N7O4
Molecular Weight605.70 g/mol
Exact Mass605.28
IUPAC NameN-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCOc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)C=CCN(C)C4CC4)c3)c3ncnc(N)c32)ccc1OCc1ccccc1
InChIInChI=1S/C34H35N7O4/c1-38(24-14-15-24)18-8-13-30(42)39(2)25-11-7-12-26(19-25)41-33-31(32(35)36-22-37-33)40(34(41)43)27-16-17-28(29(20-27)44-3)45-21-23-9-5-4-6-10-23/h4-13,16-17,19-20,22,24H,14-15,18,21H2,1-3H3,(H2,35,36,37)
InChIKeyXHJPWMCBHKFEHO-UHFFFAOYSA-N
XLogP4.35
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 123767128) is N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is COc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)C=CCN(C)C4CC4)c3)c3ncnc(N)c32)ccc1OCc1ccccc1.
What is the InChIKey of N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is XHJPWMCBHKFEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O4/c1-38(24-14-15-24)18-8-13-30(42)39(2)25-11-7-12-26(19-25)41-33-31(32(35)36-22-37-33)40(34(41)43)27-16-17-28(29(20-27)44-3)45-21-23-9-5-4-6-10-23/h4-13,16-17,19-20,22,24H,14-15,18,21H2,1-3H3,(H2,35,36,37).
What are the key properties of N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 605.70 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 123767128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).