tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H29ClFN5O3 — CID 134827837

IUPACtert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H29ClFN5O3/c1-14(2)10-21(32-24(34)35-25(3,4)5)23(33)31-15-7-9-20-17(11-15)22(29-13-28-20)30-16-6-8-19(27)18(26)12-16/h6-9,11-14,21H,10H2,1-5H3,(H,31,33)(H,32,34)(H,28,29,30)/t21-/m1/s1
InChIKeyXTJRMGQWMYCVDN-OAQYLSRUSA-N
MW501.99 g/mol
LogP6.04
Rot. Bonds7

About tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 134827837) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID134827837
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Nametert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H29ClFN5O3/c1-14(2)10-21(32-24(34)35-25(3,4)5)23(33)31-15-7-9-20-17(11-15)22(29-13-28-20)30-16-6-8-19(27)18(26)12-16/h6-9,11-14,21H,10H2,1-5H3,(H,31,33)(H,32,34)(H,28,29,30)/t21-/m1/s1
InChIKeyXTJRMGQWMYCVDN-OAQYLSRUSA-N
XLogP6.04
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 134827837) is tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XTJRMGQWMYCVDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-14(2)10-21(32-24(34)35-25(3,4)5)23(33)31-15-7-9-20-17(11-15)22(29-13-28-20)30-16-6-8-19(27)18(26)12-16/h6-9,11-14,21H,10H2,1-5H3,(H,31,33)(H,32,34)(H,28,29,30)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 501.99 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 134827837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).