3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

C61H69N13O13 — CID 159171994

IUPAC3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3OCc3ccccc3)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.Nc1cccn(CC2=Nc3c(ncnc3OCc3ccccc3)C2)c1=O
InChIInChI=1S/C31H34N6O6.C19H17N5O2.C11H18N2O5/c1-36(2)27(39)14-8-7-13-24(35-31(41)42-3)26(38)16-22-12-9-15-37(30(22)40)18-23-17-25-28(34-23)29(33-20-32-25)43-19-21-10-5-4-6-11-21;20-15-7-4-8-24(19(15)25)10-14-9-16-17(23-14)18(22-12-21-16)26-11-13-5-2-1-3-6-13;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h4-6,8-12,14-15,20,24H,7,13,16-19H2,1-3H3,(H,35,41);1-8,12H,9-11,20H2;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b14-8+;;7-5+/t24-;;8-/m0.0/s1
InChIKeyKLUPRCAFUYTJOF-UVSNDGAVSA-N
MW1192.30 g/mol
LogP5.16
Rot. Bonds24

About 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (PubChem CID 159171994) has the molecular formula C61H69N13O13 and a molecular weight of 1192.30 g/mol. Its IUPAC name is 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

Molecular Properties

Compound Name3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
PubChem CID159171994
Molecular FormulaC61H69N13O13
Molecular Weight1192.30 g/mol
Exact Mass1191.51
IUPAC Name3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3OCc3ccccc3)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.Nc1cccn(CC2=Nc3c(ncnc3OCc3ccccc3)C2)c1=O
InChIInChI=1S/C31H34N6O6.C19H17N5O2.C11H18N2O5/c1-36(2)27(39)14-8-7-13-24(35-31(41)42-3)26(38)16-22-12-9-15-37(30(22)40)18-23-17-25-28(34-23)29(33-20-32-25)43-19-21-10-5-4-6-11-21;20-15-7-4-8-24(19(15)25)10-14-9-16-17(23-14)18(22-12-21-16)26-11-13-5-2-1-3-6-13;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h4-6,8-12,14-15,20,24H,7,13,16-19H2,1-3H3,(H,35,41);1-8,12H,9-11,20H2;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b14-8+;;7-5+/t24-;;8-/m0.0/s1
InChIKeyKLUPRCAFUYTJOF-UVSNDGAVSA-N
XLogP5.16
TPSA336.41 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.30
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?
The IUPAC name of 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (CID 159171994) is 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.
What is the SMILES notation for 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?
The canonical SMILES for 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3OCc3ccccc3)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.Nc1cccn(CC2=Nc3c(ncnc3OCc3ccccc3)C2)c1=O.
What is the InChIKey of 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?
The InChIKey is KLUPRCAFUYTJOF-UVSNDGAVSA-N. The full InChI is InChI=1S/C31H34N6O6.C19H17N5O2.C11H18N2O5/c1-36(2)27(39)14-8-7-13-24(35-31(41)42-3)26(38)16-22-12-9-15-37(30(22)40)18-23-17-25-28(34-23)29(33-20-32-25)43-19-21-10-5-4-6-11-21;20-15-7-4-8-24(19(15)25)10-14-9-16-17(23-14)18(22-12-21-16)26-11-13-5-2-1-3-6-13;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h4-6,8-12,14-15,20,24H,7,13,16-19H2,1-3H3,(H,35,41);1-8,12H,9-11,20H2;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b14-8+;;7-5+/t24-;;8-/m0.0/s1.
What are the key properties of 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?
3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate has a molecular weight of 1192.30 g/mol, XLogP of 5.16, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[(4-phenylmethoxy-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is sourced from PubChem (CID 159171994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).