tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate

C30H30ClN7O4 — CID 59835165

IUPACtert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)OC2C1
InChIInChI=1S/C30H30ClN7O4/c1-30(2,3)42-29(39)38-14-24-26(15-38)41-28(37-24)36-18-7-9-23-21(12-18)27(34-17-33-23)35-19-8-10-25(22(31)13-19)40-16-20-6-4-5-11-32-20/h4-13,17,24,26H,14-16H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyQJUPGRLGYGVAAQ-UHFFFAOYSA-N
MW588.07 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate

tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate (PubChem CID 59835165) has the molecular formula C30H30ClN7O4 and a molecular weight of 588.07 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
PubChem CID59835165
Molecular FormulaC30H30ClN7O4
Molecular Weight588.07 g/mol
Exact Mass587.20
IUPAC Nametert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)OC2C1
InChIInChI=1S/C30H30ClN7O4/c1-30(2,3)42-29(39)38-14-24-26(15-38)41-28(37-24)36-18-7-9-23-21(12-18)27(34-17-33-23)35-19-8-10-25(22(31)13-19)40-16-20-6-4-5-11-32-20/h4-13,17,24,26H,14-16H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyQJUPGRLGYGVAAQ-UHFFFAOYSA-N
XLogP5.79
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate (CID 59835165) is tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2N=C(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)OC2C1.
What is the InChIKey of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
The InChIKey is QJUPGRLGYGVAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O4/c1-30(2,3)42-29(39)38-14-24-26(15-38)41-28(37-24)36-18-7-9-23-21(12-18)27(34-17-33-23)35-19-8-10-25(22(31)13-19)40-16-20-6-4-5-11-32-20/h4-13,17,24,26H,14-16H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate has a molecular weight of 588.07 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate is sourced from PubChem (CID 59835165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).