6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine

C25H28Cl2N6O2 — CID 134321637

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine
SMILES[H]/N=C(\C=C)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC
InChIInChI=1S/C25H28Cl2N6O2/c1-5-21(28)33-13-16(9-17(33)12-29-2)31-25-30-11-15-8-14(6-7-18(15)32-25)22-23(26)19(34-3)10-20(35-4)24(22)27/h5-8,10-11,16-17,28-29H,1,9,12-13H2,2-4H3,(H,30,31,32)/b28-21+/t16-,17-/m0/s1
InChIKeyTXSLCNZXQCSBJA-YBOMZNIXSA-N
MW515.45 g/mol
LogP4.86
Rot. Bonds8

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine (PubChem CID 134321637) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine
PubChem CID134321637
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine
SMILES[H]/N=C(\C=C)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC
InChIInChI=1S/C25H28Cl2N6O2/c1-5-21(28)33-13-16(9-17(33)12-29-2)31-25-30-11-15-8-14(6-7-18(15)32-25)22-23(26)19(34-3)10-20(35-4)24(22)27/h5-8,10-11,16-17,28-29H,1,9,12-13H2,2-4H3,(H,30,31,32)/b28-21+/t16-,17-/m0/s1
InChIKeyTXSLCNZXQCSBJA-YBOMZNIXSA-N
XLogP4.86
TPSA95.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine (CID 134321637) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine is [H]/N=C(\C=C)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine?
The InChIKey is TXSLCNZXQCSBJA-YBOMZNIXSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-5-21(28)33-13-16(9-17(33)12-29-2)31-25-30-11-15-8-14(6-7-18(15)32-25)22-23(26)19(34-3)10-20(35-4)24(22)27/h5-8,10-11,16-17,28-29H,1,9,12-13H2,2-4H3,(H,30,31,32)/b28-21+/t16-,17-/m0/s1.
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine has a molecular weight of 515.45 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 134321637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).