7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one

C52H58N14O5 — CID 135272679

IUPAC7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one
SMILESC=CC(=O)N1CC(c2nc3nc(C)n(-c4cc(O)cc5cc(Cc6nc7nc(C8CN(C(=O)C=C)C8)n(CCCN(C)C)c7c(=O)n6-c6c(C)ccc7[nH]ncc67)ccc45)c(=O)c3n2CCCN(C)C)C1
InChIInChI=1S/C52H58N14O5/c1-9-42(68)61-26-34(27-61)49-56-47-45(63(49)19-11-17-59(5)6)51(70)65(31(4)54-47)40-24-36(67)23-33-21-32(14-15-37(33)40)22-41-55-48-46(52(71)66(41)44-30(3)13-16-39-38(44)25-53-58-39)64(20-12-18-60(7)8)50(57-48)35-28-62(29-35)43(69)10-2/h9-10,13-16,21,23-25,34-35,67H,1-2,11-12,17-20,22,26-29H2,3-8H3,(H,53,58)
InChIKeyAORROAMDKPTHDI-UHFFFAOYSA-N
MW959.13 g/mol
LogP4.55
Rot. Bonds16

About 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one

7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one (PubChem CID 135272679) has the molecular formula C52H58N14O5 and a molecular weight of 959.13 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one.

Molecular Properties

Compound Name7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one
PubChem CID135272679
Molecular FormulaC52H58N14O5
Molecular Weight959.13 g/mol
Exact Mass958.47
IUPAC Name7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one
SMILESC=CC(=O)N1CC(c2nc3nc(C)n(-c4cc(O)cc5cc(Cc6nc7nc(C8CN(C(=O)C=C)C8)n(CCCN(C)C)c7c(=O)n6-c6c(C)ccc7[nH]ncc67)ccc45)c(=O)c3n2CCCN(C)C)C1
InChIInChI=1S/C52H58N14O5/c1-9-42(68)61-26-34(27-61)49-56-47-45(63(49)19-11-17-59(5)6)51(70)65(31(4)54-47)40-24-36(67)23-33-21-32(14-15-37(33)40)22-41-55-48-46(52(71)66(41)44-30(3)13-16-39-38(44)25-53-58-39)64(20-12-18-60(7)8)50(57-48)35-28-62(29-35)43(69)10-2/h9-10,13-16,21,23-25,34-35,67H,1-2,11-12,17-20,22,26-29H2,3-8H3,(H,53,58)
InChIKeyAORROAMDKPTHDI-UHFFFAOYSA-N
XLogP4.55
TPSA201.43 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.13
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
The IUPAC name of 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one (CID 135272679) is 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one.
What is the SMILES notation for 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
The canonical SMILES for 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one is C=CC(=O)N1CC(c2nc3nc(C)n(-c4cc(O)cc5cc(Cc6nc7nc(C8CN(C(=O)C=C)C8)n(CCCN(C)C)c7c(=O)n6-c6c(C)ccc7[nH]ncc67)ccc45)c(=O)c3n2CCCN(C)C)C1.
What is the InChIKey of 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
The InChIKey is AORROAMDKPTHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N14O5/c1-9-42(68)61-26-34(27-61)49-56-47-45(63(49)19-11-17-59(5)6)51(70)65(31(4)54-47)40-24-36(67)23-33-21-32(14-15-37(33)40)22-41-55-48-46(52(71)66(41)44-30(3)13-16-39-38(44)25-53-58-39)64(20-12-18-60(7)8)50(57-48)35-28-62(29-35)43(69)10-2/h9-10,13-16,21,23-25,34-35,67H,1-2,11-12,17-20,22,26-29H2,3-8H3,(H,53,58).
What are the key properties of 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one has a molecular weight of 959.13 g/mol, XLogP of 4.55, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)propyl]-1-[6-[[7-[3-(dimethylamino)propyl]-1-(5-methyl-1H-indazol-4-yl)-6-oxo-8-(1-prop-2-enoylazetidin-3-yl)purin-2-yl]methyl]-3-hydroxynaphthalen-1-yl]-2-methyl-8-(1-prop-2-enoylazetidin-3-yl)purin-6-one is sourced from PubChem (CID 135272679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).