1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea

C45H43N13O5 — CID 91603103

IUPAC1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea
SMILESO=C(Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1)N(Cc1ccco1)N(C(=O)NCc1cccnc1)c1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIInChI=1S/C45H43N13O5/c59-44(49-28-30-5-3-13-46-27-30)58(34-9-2-7-32(26-34)41-52-37-12-15-48-39(37)43(54-41)56-18-23-62-24-19-56)57(29-35-10-4-20-63-35)45(60)50-33-8-1-6-31(25-33)40-51-36-11-14-47-38(36)42(53-40)55-16-21-61-22-17-55/h1-15,20,25-27,47-48H,16-19,21-24,28-29H2,(H,49,59)(H,50,60)
InChIKeyJPUOCQCOOSZFRX-UHFFFAOYSA-N
MW845.93 g/mol
LogP6.59
Rot. Bonds10

About 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea

1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea (PubChem CID 91603103) has the molecular formula C45H43N13O5 and a molecular weight of 845.93 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea
PubChem CID91603103
Molecular FormulaC45H43N13O5
Molecular Weight845.93 g/mol
Exact Mass845.35
IUPAC Name1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea
SMILESO=C(Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1)N(Cc1ccco1)N(C(=O)NCc1cccnc1)c1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIInChI=1S/C45H43N13O5/c59-44(49-28-30-5-3-13-46-27-30)58(34-9-2-7-32(26-34)41-52-37-12-15-48-39(37)43(54-41)56-18-23-62-24-19-56)57(29-35-10-4-20-63-35)45(60)50-33-8-1-6-31(25-33)40-51-36-11-14-47-38(36)42(53-40)55-16-21-61-22-17-55/h1-15,20,25-27,47-48H,16-19,21-24,28-29H2,(H,49,59)(H,50,60)
InChIKeyJPUOCQCOOSZFRX-UHFFFAOYSA-N
XLogP6.59
TPSA198.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.93
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea with MolForge

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Related Compounds

8-(Furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10203891
5-Amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56943869
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 145963345
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 2930286
2-(2-furanylmethyl)-3-[[2-(3-pyridinyl)-3H-benzimidazol-5-yl]amino]-3H-isoindol-1-one
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1-[4-(Furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea
CID 11684672
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
CID 57395161
1-[4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 57402118
1-[4-(Furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 57402160
3-[1-(Furan-2-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136227347
3-[1-[(5-Iodofuran-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980265
N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 136980351

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea (CID 91603103) is 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea is O=C(Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1)N(Cc1ccco1)N(C(=O)NCc1cccnc1)c1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea?
The InChIKey is JPUOCQCOOSZFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N13O5/c59-44(49-28-30-5-3-13-46-27-30)58(34-9-2-7-32(26-34)41-52-37-12-15-48-39(37)43(54-41)56-18-23-62-24-19-56)57(29-35-10-4-20-63-35)45(60)50-33-8-1-6-31(25-33)40-51-36-11-14-47-38(36)42(53-40)55-16-21-61-22-17-55/h1-15,20,25-27,47-48H,16-19,21-24,28-29H2,(H,49,59)(H,50,60).
What are the key properties of 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea?
1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea has a molecular weight of 845.93 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea is sourced from PubChem (CID 91603103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).