3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea

C37H41F2N9O5 — CID 137094708

IUPAC3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea
SMILESCC(C)c1cc(C(F)N(C(=O)NN)c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C37H41F2N9O5/c1-20(2)26-16-27(30(50)17-29(26)49)32(39)48(37(53)45-41)25-10-9-24(28(38)15-25)19-46-11-13-47(14-12-46)35(52)22-6-3-21(4-7-22)5-8-23-18-42-33-31(23)34(51)44-36(40)43-33/h3-4,6-7,9-10,15-18,20,32,49-50H,5,8,11-14,19,41H2,1-2H3,(H,45,53)(H4,40,42,43,44,51)
InChIKeyIQVKXNMXJGSOLZ-UHFFFAOYSA-N
MW729.79 g/mol
LogP4.31
Rot. Bonds10

About 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea

3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea (PubChem CID 137094708) has the molecular formula C37H41F2N9O5 and a molecular weight of 729.79 g/mol. Its IUPAC name is 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea.

Molecular Properties

Compound Name3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea
PubChem CID137094708
Molecular FormulaC37H41F2N9O5
Molecular Weight729.79 g/mol
Exact Mass729.32
IUPAC Name3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea
SMILESCC(C)c1cc(C(F)N(C(=O)NN)c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C37H41F2N9O5/c1-20(2)26-16-27(30(50)17-29(26)49)32(39)48(37(53)45-41)25-10-9-24(28(38)15-25)19-46-11-13-47(14-12-46)35(52)22-6-3-21(4-7-22)5-8-23-18-42-33-31(23)34(51)44-36(40)43-33/h3-4,6-7,9-10,15-18,20,32,49-50H,5,8,11-14,19,41H2,1-2H3,(H,45,53)(H4,40,42,43,44,51)
InChIKeyIQVKXNMXJGSOLZ-UHFFFAOYSA-N
XLogP4.31
TPSA209.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 54.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea?
The IUPAC name of 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea (CID 137094708) is 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea.
What is the SMILES notation for 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea?
The canonical SMILES for 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea is CC(C)c1cc(C(F)N(C(=O)NN)c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6nc(N)[nH]c(=O)c56)cc4)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea?
The InChIKey is IQVKXNMXJGSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N9O5/c1-20(2)26-16-27(30(50)17-29(26)49)32(39)48(37(53)45-41)25-10-9-24(28(38)15-25)19-46-11-13-47(14-12-46)35(52)22-6-3-21(4-7-22)5-8-23-18-42-33-31(23)34(51)44-36(40)43-33/h3-4,6-7,9-10,15-18,20,32,49-50H,5,8,11-14,19,41H2,1-2H3,(H,45,53)(H4,40,42,43,44,51).
What are the key properties of 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea?
3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea has a molecular weight of 729.79 g/mol, XLogP of 4.31, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[4-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]methyl]-3-fluorophenyl]-1-[(2,4-dihydroxy-5-propan-2-ylphenyl)-fluoromethyl]urea is sourced from PubChem (CID 137094708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).