(Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane

C27H39ClN8O — CID 144622165

IUPAC(Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N(CC)C(C)CNC)Nc1cc(C2CC2)[nH]n1.CC
InChIInChI=1S/C25H33ClN8O.C2H6/c1-5-34(16(2)14-27-3)24(13-22(28-4)31-23-12-20(32-33-23)17-6-7-17)30-15-35-21-9-8-19-18(25(21)26)10-11-29-19;1-2/h8-13,16-17,27,29H,4-7,14-15H2,1-3H3,(H2,31,32,33);1-2H3/b22-13+,30-24+;
InChIKeyANWITEHBUMEQJU-MIEGTQEOSA-N
MW527.12 g/mol
LogP5.77
Rot. Bonds12

About (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane

(Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane (PubChem CID 144622165) has the molecular formula C27H39ClN8O and a molecular weight of 527.12 g/mol. Its IUPAC name is (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane.

Molecular Properties

Compound Name(Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane
PubChem CID144622165
Molecular FormulaC27H39ClN8O
Molecular Weight527.12 g/mol
Exact Mass526.29
IUPAC Name(Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N(CC)C(C)CNC)Nc1cc(C2CC2)[nH]n1.CC
InChIInChI=1S/C25H33ClN8O.C2H6/c1-5-34(16(2)14-27-3)24(13-22(28-4)31-23-12-20(32-33-23)17-6-7-17)30-15-35-21-9-8-19-18(25(21)26)10-11-29-19;1-2/h8-13,16-17,27,29H,4-7,14-15H2,1-3H3,(H2,31,32,33);1-2H3/b22-13+,30-24+;
InChIKeyANWITEHBUMEQJU-MIEGTQEOSA-N
XLogP5.77
TPSA105.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.12
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane with MolForge

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Related Compounds

US20230391786, Example 341
CID 170795271
US20230391786, Example 342
CID 170795272
US12404261, Example 79
CID 164549140
US12404261, Example 123
CID 164549167
US12404261, Example 80
CID 164549323
US10172858, Table 2.29
CID 136088578
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
CID 90147248
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
CID 90147433
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
CID 90147458
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
CID 90147481
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 90431558
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
CID 90431559

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane?
The IUPAC name of (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane (CID 144622165) is (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane.
What is the SMILES notation for (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane?
The canonical SMILES for (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane is C=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N(CC)C(C)CNC)Nc1cc(C2CC2)[nH]n1.CC.
What is the InChIKey of (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane?
The InChIKey is ANWITEHBUMEQJU-MIEGTQEOSA-N. The full InChI is InChI=1S/C25H33ClN8O.C2H6/c1-5-34(16(2)14-27-3)24(13-22(28-4)31-23-12-20(32-33-23)17-6-7-17)30-15-35-21-9-8-19-18(25(21)26)10-11-29-19;1-2/h8-13,16-17,27,29H,4-7,14-15H2,1-3H3,(H2,31,32,33);1-2H3/b22-13+,30-24+;.
What are the key properties of (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane?
(Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane has a molecular weight of 527.12 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(4-chloro-1H-indol-5-yl)oxymethyl]-3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-ethyl-N-[1-(methylamino)propan-2-yl]-3-(methylideneamino)prop-2-enimidamide;ethane is sourced from PubChem (CID 144622165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).