2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol

C29H29FN6O2S — CID 70693306

IUPAC2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
SMILESCC(C)(O)c1cc2nc(N/N=C/c3cn(Cc4ccccc4F)c4ccccc34)nc(N3CCOCC3)c2s1
InChIInChI=1S/C29H29FN6O2S/c1-29(2,37)25-15-23-26(39-25)27(35-11-13-38-14-12-35)33-28(32-23)34-31-16-20-18-36(24-10-6-4-8-21(20)24)17-19-7-3-5-9-22(19)30/h3-10,15-16,18,37H,11-14,17H2,1-2H3,(H,32,33,34)/b31-16+
InChIKeyQJAWHITZMMIWOZ-WCMJOSRZSA-N
MW544.66 g/mol
LogP5.34
Rot. Bonds7

About 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol

2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol (PubChem CID 70693306) has the molecular formula C29H29FN6O2S and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
PubChem CID70693306
Molecular FormulaC29H29FN6O2S
Molecular Weight544.66 g/mol
Exact Mass544.21
IUPAC Name2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
SMILESCC(C)(O)c1cc2nc(N/N=C/c3cn(Cc4ccccc4F)c4ccccc34)nc(N3CCOCC3)c2s1
InChIInChI=1S/C29H29FN6O2S/c1-29(2,37)25-15-23-26(39-25)27(35-11-13-38-14-12-35)33-28(32-23)34-31-16-20-18-36(24-10-6-4-8-21(20)24)17-19-7-3-5-9-22(19)30/h3-10,15-16,18,37H,11-14,17H2,1-2H3,(H,32,33,34)/b31-16+
InChIKeyQJAWHITZMMIWOZ-WCMJOSRZSA-N
XLogP5.34
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol (CID 70693306) is 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol is CC(C)(O)c1cc2nc(N/N=C/c3cn(Cc4ccccc4F)c4ccccc34)nc(N3CCOCC3)c2s1.
What is the InChIKey of 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The InChIKey is QJAWHITZMMIWOZ-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H29FN6O2S/c1-29(2,37)25-15-23-26(39-25)27(35-11-13-38-14-12-35)33-28(32-23)34-31-16-20-18-36(24-10-6-4-8-21(20)24)17-19-7-3-5-9-22(19)30/h3-10,15-16,18,37H,11-14,17H2,1-2H3,(H,32,33,34)/b31-16+.
What are the key properties of 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol has a molecular weight of 544.66 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol is sourced from PubChem (CID 70693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).