[1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol

C26H32ClN7O2 — CID 144622210

IUPAC[1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCC(CO)CC1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C26H32ClN7O2/c1-16-11-19-20(30-16)5-6-22(26(19)27)36-15-29-25(34-9-7-17(14-35)8-10-34)13-23(28-2)31-24-12-21(32-33-24)18-3-4-18/h5-6,11-13,17-18,30,35H,2-4,7-10,14-15H2,1H3,(H2,31,32,33)/b23-13+,29-25+
InChIKeySDRSDCFQEXVXGZ-RASMLNPRSA-N
MW510.04 g/mol
LogP4.82
Rot. Bonds9

About [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol

[1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol (PubChem CID 144622210) has the molecular formula C26H32ClN7O2 and a molecular weight of 510.04 g/mol. Its IUPAC name is [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol
PubChem CID144622210
Molecular FormulaC26H32ClN7O2
Molecular Weight510.04 g/mol
Exact Mass509.23
IUPAC Name[1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCC(CO)CC1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C26H32ClN7O2/c1-16-11-19-20(30-16)5-6-22(26(19)27)36-15-29-25(34-9-7-17(14-35)8-10-34)13-23(28-2)31-24-12-21(32-33-24)18-3-4-18/h5-6,11-13,17-18,30,35H,2-4,7-10,14-15H2,1H3,(H2,31,32,33)/b23-13+,29-25+
InChIKeySDRSDCFQEXVXGZ-RASMLNPRSA-N
XLogP4.82
TPSA113.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 54.82
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 [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol with MolForge

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Related Compounds

US20230391786, Example 341
CID 170795271
US20230391786, Example 342
CID 170795272
2-[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 78427560
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 90117468
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine
CID 90117512
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N,4-N-diethyl-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-4,6-diamine
CID 90147119
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine
CID 90147125
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
1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol
CID 90147253
1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol
CID 90147359
2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]ethanol
CID 90147375
1-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 90147381

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol (CID 144622210) is [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCC(CO)CC1)Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol?
The InChIKey is SDRSDCFQEXVXGZ-RASMLNPRSA-N. The full InChI is InChI=1S/C26H32ClN7O2/c1-16-11-19-20(30-16)5-6-22(26(19)27)36-15-29-25(34-9-7-17(14-35)8-10-34)13-23(28-2)31-24-12-21(32-33-24)18-3-4-18/h5-6,11-13,17-18,30,35H,2-4,7-10,14-15H2,1H3,(H2,31,32,33)/b23-13+,29-25+.
What are the key properties of [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol?
[1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol has a molecular weight of 510.04 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-N-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethyl]-C-[(Z)-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(methylideneamino)ethenyl]carbonimidoyl]piperidin-4-yl]methanol is sourced from PubChem (CID 144622210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).