N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide

C25H24Cl2N4O4 — CID 123610363

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(OC)c2n1
InChIInChI=1S/C25H24Cl2N4O4/c1-5-20(32)29-15-7-6-8-16(15)30-25-28-12-14-9-13(10-19(35-4)24(14)31-25)21-22(26)17(33-2)11-18(34-3)23(21)27/h1,9-12,15-16H,6-8H2,2-4H3,(H,29,32)(H,28,30,31)
InChIKeyDARRVGCHJJBMCI-UHFFFAOYSA-N
MW515.40 g/mol
LogP4.71
Rot. Bonds7

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide (PubChem CID 123610363) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
PubChem CID123610363
Molecular FormulaC25H24Cl2N4O4
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(OC)c2n1
InChIInChI=1S/C25H24Cl2N4O4/c1-5-20(32)29-15-7-6-8-16(15)30-25-28-12-14-9-13(10-19(35-4)24(14)31-25)21-22(26)17(33-2)11-18(34-3)23(21)27/h1,9-12,15-16H,6-8H2,2-4H3,(H,29,32)(H,28,30,31)
InChIKeyDARRVGCHJJBMCI-UHFFFAOYSA-N
XLogP4.71
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide (CID 123610363) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide is C#CC(=O)NC1CCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(OC)c2n1.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
The InChIKey is DARRVGCHJJBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c1-5-20(32)29-15-7-6-8-16(15)30-25-28-12-14-9-13(10-19(35-4)24(14)31-25)21-22(26)17(33-2)11-18(34-3)23(21)27/h1,9-12,15-16H,6-8H2,2-4H3,(H,29,32)(H,28,30,31).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide has a molecular weight of 515.40 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide is sourced from PubChem (CID 123610363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).