N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C42H57ClN8O6 — CID 155517432

IUPACN-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C(=O)COCCOCCOCCCCCCCl)CC1
InChIInChI=1S/C42H57ClN8O6/c1-5-40(52)45-35-28-36(47-42-44-16-14-34(46-42)33-30-49(3)37-13-9-8-12-32(33)37)39(54-4)29-38(35)48(2)17-18-50-19-21-51(22-20-50)41(53)31-57-27-26-56-25-24-55-23-11-7-6-10-15-43/h5,8-9,12-14,16,28-30H,1,6-7,10-11,15,17-27,31H2,2-4H3,(H,45,52)(H,44,46,47)
InChIKeyKTOCXFJJRZYEBU-UHFFFAOYSA-N
MW805.42 g/mol
LogP5.94
Rot. Bonds24

About N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155517432) has the molecular formula C42H57ClN8O6 and a molecular weight of 805.42 g/mol. Its IUPAC name is N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID155517432
Molecular FormulaC42H57ClN8O6
Molecular Weight805.42 g/mol
Exact Mass804.41
IUPAC NameN-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C(=O)COCCOCCOCCCCCCCl)CC1
InChIInChI=1S/C42H57ClN8O6/c1-5-40(52)45-35-28-36(47-42-44-16-14-34(46-42)33-30-49(3)37-13-9-8-12-32(33)37)39(54-4)29-38(35)48(2)17-18-50-19-21-51(22-20-50)41(53)31-57-27-26-56-25-24-55-23-11-7-6-10-15-43/h5,8-9,12-14,16,28-30H,1,6-7,10-11,15,17-27,31H2,2-4H3,(H,45,52)(H,44,46,47)
InChIKeyKTOCXFJJRZYEBU-UHFFFAOYSA-N
XLogP5.94
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155517432) is N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCN(C(=O)COCCOCCOCCCCCCCl)CC1.
What is the InChIKey of N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KTOCXFJJRZYEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClN8O6/c1-5-40(52)45-35-28-36(47-42-44-16-14-34(46-42)33-30-49(3)37-13-9-8-12-32(33)37)39(54-4)29-38(35)48(2)17-18-50-19-21-51(22-20-50)41(53)31-57-27-26-56-25-24-55-23-11-7-6-10-15-43/h5,8-9,12-14,16,28-30H,1,6-7,10-11,15,17-27,31H2,2-4H3,(H,45,52)(H,44,46,47).
What are the key properties of N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 805.42 g/mol, XLogP of 5.94, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155517432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).