[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate

C42H54Cl2N8O8 — CID 141498163

IUPAC[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate
SMILESC=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1CC(C)(C)OC(=O)Nc1cc(N(C(=O)c2c(OC)c(Cl)c(NC(=O)OC(C)(C)C)c(Cl)c2OC)C2CC2)ncn1
InChIInChI=1S/C42H54Cl2N8O8/c1-10-31(53)47-28-20-25(23-51-18-16-50(11-2)17-19-51)12-13-26(28)22-42(6,7)60-39(55)48-29-21-30(46-24-45-29)52(27-14-15-27)38(54)32-36(57-8)33(43)35(34(44)37(32)58-9)49-40(56)59-41(3,4)5/h10,12-13,20-21,24,27H,1,11,14-19,22-23H2,2-9H3,(H,47,53)(H,49,56)(H,45,46,48,55)
InChIKeyMJTDZDSBMVSUQG-UHFFFAOYSA-N
MW869.85 g/mol
LogP7.79
Rot. Bonds15

About [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate

[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate (PubChem CID 141498163) has the molecular formula C42H54Cl2N8O8 and a molecular weight of 869.85 g/mol. Its IUPAC name is [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate
PubChem CID141498163
Molecular FormulaC42H54Cl2N8O8
Molecular Weight869.85 g/mol
Exact Mass868.34
IUPAC Name[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate
SMILESC=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1CC(C)(C)OC(=O)Nc1cc(N(C(=O)c2c(OC)c(Cl)c(NC(=O)OC(C)(C)C)c(Cl)c2OC)C2CC2)ncn1
InChIInChI=1S/C42H54Cl2N8O8/c1-10-31(53)47-28-20-25(23-51-18-16-50(11-2)17-19-51)12-13-26(28)22-42(6,7)60-39(55)48-29-21-30(46-24-45-29)52(27-14-15-27)38(54)32-36(57-8)33(43)35(34(44)37(32)58-9)49-40(56)59-41(3,4)5/h10,12-13,20-21,24,27H,1,11,14-19,22-23H2,2-9H3,(H,47,53)(H,49,56)(H,45,46,48,55)
InChIKeyMJTDZDSBMVSUQG-UHFFFAOYSA-N
XLogP7.79
TPSA176.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.85
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate?
The IUPAC name of [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate (CID 141498163) is [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate is C=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1CC(C)(C)OC(=O)Nc1cc(N(C(=O)c2c(OC)c(Cl)c(NC(=O)OC(C)(C)C)c(Cl)c2OC)C2CC2)ncn1.
What is the InChIKey of [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate?
The InChIKey is MJTDZDSBMVSUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54Cl2N8O8/c1-10-31(53)47-28-20-25(23-51-18-16-50(11-2)17-19-51)12-13-26(28)22-42(6,7)60-39(55)48-29-21-30(46-24-45-29)52(27-14-15-27)38(54)32-36(57-8)33(43)35(34(44)37(32)58-9)49-40(56)59-41(3,4)5/h10,12-13,20-21,24,27H,1,11,14-19,22-23H2,2-9H3,(H,47,53)(H,49,56)(H,45,46,48,55).
What are the key properties of [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate?
[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate has a molecular weight of 869.85 g/mol, XLogP of 7.79, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-(prop-2-enoylamino)phenyl]-2-methylpropan-2-yl] N-[6-[cyclopropyl-[3,5-dichloro-2,6-dimethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 141498163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).