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

C29H28Cl2N6O2S — CID 70697423

IUPAC2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)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(Cc4cccc(Cl)c4Cl)c4ccccc34)nc(N3CCOCC3)c2s1
InChIInChI=1S/C29H28Cl2N6O2S/c1-29(2,38)24-14-22-26(40-24)27(36-10-12-39-13-11-36)34-28(33-22)35-32-15-19-17-37(23-9-4-3-7-20(19)23)16-18-6-5-8-21(30)25(18)31/h3-9,14-15,17,38H,10-13,16H2,1-2H3,(H,33,34,35)/b32-15+
InChIKeyJBNTYLZNNSGBES-VWJSQJICSA-N
MW595.56 g/mol
LogP6.51
Rot. Bonds7

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

2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol (PubChem CID 70697423) has the molecular formula C29H28Cl2N6O2S and a molecular weight of 595.56 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
PubChem CID70697423
Molecular FormulaC29H28Cl2N6O2S
Molecular Weight595.56 g/mol
Exact Mass594.14
IUPAC Name2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)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(Cc4cccc(Cl)c4Cl)c4ccccc34)nc(N3CCOCC3)c2s1
InChIInChI=1S/C29H28Cl2N6O2S/c1-29(2,38)24-14-22-26(40-24)27(36-10-12-39-13-11-36)34-28(33-22)35-32-15-19-17-37(23-9-4-3-7-20(19)23)16-18-6-5-8-21(30)25(18)31/h3-9,14-15,17,38H,10-13,16H2,1-2H3,(H,33,34,35)/b32-15+
InChIKeyJBNTYLZNNSGBES-VWJSQJICSA-N
XLogP6.51
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.51
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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Related Compounds

N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 70687009
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 71472944
1-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-2-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)hydrazine
CID 141384288
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 1277223
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627
1-[(2,3-dichlorophenyl)methyl]indole-3-carbaldehyde
CID 107307208
1-[(1-benzylindol-3-yl)methyl]-2-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)hydrazine
CID 141384311
2-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-1-methoxypropan-2-ol
CID 86624221
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6864443
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]pyridin-4-amine
CID 21208933
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126213113
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol (CID 70697423) is 2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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(Cc4cccc(Cl)c4Cl)c4ccccc34)nc(N3CCOCC3)c2s1.
What is the InChIKey of 2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The InChIKey is JBNTYLZNNSGBES-VWJSQJICSA-N. The full InChI is InChI=1S/C29H28Cl2N6O2S/c1-29(2,38)24-14-22-26(40-24)27(36-10-12-39-13-11-36)34-28(33-22)35-32-15-19-17-37(23-9-4-3-7-20(19)23)16-18-6-5-8-21(30)25(18)31/h3-9,14-15,17,38H,10-13,16H2,1-2H3,(H,33,34,35)/b32-15+.
What are the key properties of 2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol has a molecular weight of 595.56 g/mol, XLogP of 6.51, 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-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol is sourced from PubChem (CID 70697423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).