tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate

C48H50Cl2F4N8O4 — CID 175832633

IUPACtert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1
InChIInChI=1S/2C24H25ClF2N4O2/c2*1-24(2,3)33-23(32)31-10-4-5-15(12-31)14-6-8-18-16(11-14)22(29-13-28-18)30-19-9-7-17(26)20(25)21(19)27/h2*6-9,11,13,15H,4-5,10,12H2,1-3H3,(H,28,29,30)/t15-;/m1./s1
InChIKeyKZZPYHMIZUWSPC-XFULWGLBSA-N
MW949.88 g/mol
LogP12.84
Rot. Bonds6

About tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate (PubChem CID 175832633) has the molecular formula C48H50Cl2F4N8O4 and a molecular weight of 949.88 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
PubChem CID175832633
Molecular FormulaC48H50Cl2F4N8O4
Molecular Weight949.88 g/mol
Exact Mass948.33
IUPAC Nametert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1
InChIInChI=1S/2C24H25ClF2N4O2/c2*1-24(2,3)33-23(32)31-10-4-5-15(12-31)14-6-8-18-16(11-14)22(29-13-28-18)30-19-9-7-17(26)20(25)21(19)27/h2*6-9,11,13,15H,4-5,10,12H2,1-3H3,(H,28,29,30)/t15-;/m1./s1
InChIKeyKZZPYHMIZUWSPC-XFULWGLBSA-N
XLogP12.84
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.88
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate (CID 175832633) is tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
The InChIKey is KZZPYHMIZUWSPC-XFULWGLBSA-N. The full InChI is InChI=1S/2C24H25ClF2N4O2/c2*1-24(2,3)33-23(32)31-10-4-5-15(12-31)14-6-8-18-16(11-14)22(29-13-28-18)30-19-9-7-17(26)20(25)21(19)27/h2*6-9,11,13,15H,4-5,10,12H2,1-3H3,(H,28,29,30)/t15-;/m1./s1.
What are the key properties of tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate has a molecular weight of 949.88 g/mol, XLogP of 12.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175832633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).