tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate

C25H30Cl2N5O4P — CID 118043486

IUPACtert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CN(C(=O)OC(C)(C)C)CC4NP)ncc3c2)c1Cl
InChIInChI=1S/C25H30Cl2N5O4P/c1-25(2,3)36-24(33)32-11-16(17(12-32)31-37)30-23-28-10-14-8-13(6-7-15(14)29-23)20-21(26)18(34-4)9-19(35-5)22(20)27/h6-10,16-17,31H,11-12,37H2,1-5H3,(H,28,29,30)
InChIKeyPDIIABKLTMWMQH-UHFFFAOYSA-N
MW566.43 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate

tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate (PubChem CID 118043486) has the molecular formula C25H30Cl2N5O4P and a molecular weight of 566.43 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate
PubChem CID118043486
Molecular FormulaC25H30Cl2N5O4P
Molecular Weight566.43 g/mol
Exact Mass565.14
IUPAC Nametert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CN(C(=O)OC(C)(C)C)CC4NP)ncc3c2)c1Cl
InChIInChI=1S/C25H30Cl2N5O4P/c1-25(2,3)36-24(33)32-11-16(17(12-32)31-37)30-23-28-10-14-8-13(6-7-15(14)29-23)20-21(26)18(34-4)9-19(35-5)22(20)27/h6-10,16-17,31H,11-12,37H2,1-5H3,(H,28,29,30)
InChIKeyPDIIABKLTMWMQH-UHFFFAOYSA-N
XLogP5.40
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate (CID 118043486) is tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CN(C(=O)OC(C)(C)C)CC4NP)ncc3c2)c1Cl.
What is the InChIKey of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate?
The InChIKey is PDIIABKLTMWMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N5O4P/c1-25(2,3)36-24(33)32-11-16(17(12-32)31-37)30-23-28-10-14-8-13(6-7-15(14)29-23)20-21(26)18(34-4)9-19(35-5)22(20)27/h6-10,16-17,31H,11-12,37H2,1-5H3,(H,28,29,30).
What are the key properties of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate has a molecular weight of 566.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118043486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).