tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate

C24H25ClFN5O3 — CID 66715481

IUPACtert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncnc3c(C(N)=O)cccc23)C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C24H25ClFN5O3/c1-24(2,3)34-23(33)31-10-16(13-7-8-17(25)18(26)9-13)19(11-31)30-22-15-6-4-5-14(21(27)32)20(15)28-12-29-22/h4-9,12,16,19H,10-11H2,1-3H3,(H2,27,32)(H,28,29,30)
InChIKeyYFIWDIXBXOSCMT-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66715481) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66715481
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Nametert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncnc3c(C(N)=O)cccc23)C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C24H25ClFN5O3/c1-24(2,3)34-23(33)31-10-16(13-7-8-17(25)18(26)9-13)19(11-31)30-22-15-6-4-5-14(21(27)32)20(15)28-12-29-22/h4-9,12,16,19H,10-11H2,1-3H3,(H2,27,32)(H,28,29,30)
InChIKeyYFIWDIXBXOSCMT-UHFFFAOYSA-N
XLogP4.34
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate (CID 66715481) is tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ncnc3c(C(N)=O)cccc23)C(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is YFIWDIXBXOSCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-24(2,3)34-23(33)31-10-16(13-7-8-17(25)18(26)9-13)19(11-31)30-22-15-6-4-5-14(21(27)32)20(15)28-12-29-22/h4-9,12,16,19H,10-11H2,1-3H3,(H2,27,32)(H,28,29,30).
What are the key properties of tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 485.95 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66715481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).