tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

C32H34ClN7O4 — CID 67426196

IUPACtert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN=C(Nc1ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c1)O2
InChIInChI=1S/C32H34ClN7O4/c1-31(2,3)44-30(41)40-14-11-32(12-15-40)19-35-29(43-32)39-21-7-9-26-24(16-21)28(37-20-36-26)38-22-8-10-27(25(33)17-22)42-18-23-6-4-5-13-34-23/h4-10,13,16-17,20H,11-12,14-15,18-19H2,1-3H3,(H,35,39)(H,36,37,38)
InChIKeyXLMQRMLPRZVIGQ-UHFFFAOYSA-N
MW616.12 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 67426196) has the molecular formula C32H34ClN7O4 and a molecular weight of 616.12 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID67426196
Molecular FormulaC32H34ClN7O4
Molecular Weight616.12 g/mol
Exact Mass615.24
IUPAC Nametert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN=C(Nc1ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c1)O2
InChIInChI=1S/C32H34ClN7O4/c1-31(2,3)44-30(41)40-14-11-32(12-15-40)19-35-29(43-32)39-21-7-9-26-24(16-21)28(37-20-36-26)38-22-8-10-27(25(33)17-22)42-18-23-6-4-5-13-34-23/h4-10,13,16-17,20H,11-12,14-15,18-19H2,1-3H3,(H,35,39)(H,36,37,38)
InChIKeyXLMQRMLPRZVIGQ-UHFFFAOYSA-N
XLogP6.57
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.12
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-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]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (CID 67426196) is tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN=C(Nc1ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c1)O2.
What is the InChIKey of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is XLMQRMLPRZVIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O4/c1-31(2,3)44-30(41)40-14-11-32(12-15-40)19-35-29(43-32)39-21-7-9-26-24(16-21)28(37-20-36-26)38-22-8-10-27(25(33)17-22)42-18-23-6-4-5-13-34-23/h4-10,13,16-17,20H,11-12,14-15,18-19H2,1-3H3,(H,35,39)(H,36,37,38).
What are the key properties of tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
tert-butyl 2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 616.12 g/mol, XLogP of 6.57, 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]-1-oxa-3,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 67426196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).