N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide

C37H41N9O5 — CID 136631064

IUPACN-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1)C(N)O
InChIInChI=1S/C37H41N9O5/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33/h4-5,7-8,10-13,16-20,37-38,47-48,51H,6,9,14-15,40H2,1-3H3,(H4,39,41,42,43,49)/b38-32+
InChIKeyJRBZKZODFLKNPJ-WAQNPYFYSA-N
MW691.79 g/mol
LogP3.95
Rot. Bonds11

About N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide

N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide (PubChem CID 136631064) has the molecular formula C37H41N9O5 and a molecular weight of 691.79 g/mol. Its IUPAC name is N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide
PubChem CID136631064
Molecular FormulaC37H41N9O5
Molecular Weight691.79 g/mol
Exact Mass691.32
IUPAC NameN-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1)C(N)O
InChIInChI=1S/C37H41N9O5/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33/h4-5,7-8,10-13,16-20,37-38,47-48,51H,6,9,14-15,40H2,1-3H3,(H4,39,41,42,43,49)/b38-32+
InChIKeyJRBZKZODFLKNPJ-WAQNPYFYSA-N
XLogP3.95
TPSA226.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 53.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide (CID 136631064) is N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1)C(N)O.
What is the InChIKey of N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide?
The InChIKey is JRBZKZODFLKNPJ-WAQNPYFYSA-N. The full InChI is InChI=1S/C37H41N9O5/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33/h4-5,7-8,10-13,16-20,37-38,47-48,51H,6,9,14-15,40H2,1-3H3,(H4,39,41,42,43,49)/b38-32+.
What are the key properties of N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide?
N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide has a molecular weight of 691.79 g/mol, XLogP of 3.95, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[amino(hydroxy)methyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 136631064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).