N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C44H65F3N10O3 — CID 171638168

IUPACN-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCCCCCN(CC)CCOCCOCCOCCN(N)/C=C(\N)CN1CCC(Nc2cccc3c2cc(-c2ccc(CNc4cncnc4)cc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C44H65F3N10O3/c1-3-5-6-16-54(4-2)19-21-58-23-25-60-26-24-59-22-20-56(49)32-37(48)31-55-17-14-38(15-18-55)53-41-8-7-9-42-40(41)27-43(57(42)33-44(45,46)47)36-12-10-35(11-13-36)28-52-39-29-50-34-51-30-39/h7-13,27,29-30,32,34,38,52-53H,3-6,14-26,28,31,33,48-49H2,1-2H3/b37-32-
InChIKeyHORHWNFUAKYKPT-FTTXPQLCSA-N
MW839.06 g/mol
LogP6.69
Rot. Bonds27

About N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 171638168) has the molecular formula C44H65F3N10O3 and a molecular weight of 839.06 g/mol. Its IUPAC name is N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID171638168
Molecular FormulaC44H65F3N10O3
Molecular Weight839.06 g/mol
Exact Mass838.52
IUPAC NameN-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCCCCCN(CC)CCOCCOCCOCCN(N)/C=C(\N)CN1CCC(Nc2cccc3c2cc(-c2ccc(CNc4cncnc4)cc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C44H65F3N10O3/c1-3-5-6-16-54(4-2)19-21-58-23-25-60-26-24-59-22-20-56(49)32-37(48)31-55-17-14-38(15-18-55)53-41-8-7-9-42-40(41)27-43(57(42)33-44(45,46)47)36-12-10-35(11-13-36)28-52-39-29-50-34-51-30-39/h7-13,27,29-30,32,34,38,52-53H,3-6,14-26,28,31,33,48-49H2,1-2H3/b37-32-
InChIKeyHORHWNFUAKYKPT-FTTXPQLCSA-N
XLogP6.69
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine
CID 171638888
N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
CID 171638364
2-(1-benzothiophen-5-yl)-N-[1-[2-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;ethane
CID 171639162
2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 171638139
N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[3-[4-(5,7-dimethoxy-4-oxochromen-2-yl)-2,6-dimethylphenoxy]propyl]piperazin-1-yl]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 171638068
N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047575
[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
CID 175992945
2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047817
acetylene;ethane;N-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712157
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
ethane;methanamine;1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one
CID 178034645
N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047232

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 171638168) is N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CCCCCN(CC)CCOCCOCCOCCN(N)/C=C(\N)CN1CCC(Nc2cccc3c2cc(-c2ccc(CNc4cncnc4)cc2)n3CC(F)(F)F)CC1.
What is the InChIKey of N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is HORHWNFUAKYKPT-FTTXPQLCSA-N. The full InChI is InChI=1S/C44H65F3N10O3/c1-3-5-6-16-54(4-2)19-21-58-23-25-60-26-24-59-22-20-56(49)32-37(48)31-55-17-14-38(15-18-55)53-41-8-7-9-42-40(41)27-43(57(42)33-44(45,46)47)36-12-10-35(11-13-36)28-52-39-29-50-34-51-30-39/h7-13,27,29-30,32,34,38,52-53H,3-6,14-26,28,31,33,48-49H2,1-2H3/b37-32-.
What are the key properties of N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 839.06 g/mol, XLogP of 6.69, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]piperidin-4-yl]-2-[4-[(pyrimidin-5-ylamino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 171638168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).