tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate

C32H33ClN6O4 — CID 59382718

IUPACtert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C32H33ClN6O4/c1-32(2,3)43-31(41)39-14-11-21(12-15-39)16-29(40)37-22-7-9-27-25(17-22)30(36-20-35-27)38-23-8-10-28(26(33)18-23)42-19-24-6-4-5-13-34-24/h4-10,13,16-18,20H,11-12,14-15,19H2,1-3H3,(H,37,40)(H,35,36,38)
InChIKeyJITZGRYUQHYHNN-UHFFFAOYSA-N
MW601.11 g/mol
LogP6.90
Rot. Bonds7

About tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate (PubChem CID 59382718) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
PubChem CID59382718
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Nametert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C32H33ClN6O4/c1-32(2,3)43-31(41)39-14-11-21(12-15-39)16-29(40)37-22-7-9-27-25(17-22)30(36-20-35-27)38-23-8-10-28(26(33)18-23)42-19-24-6-4-5-13-34-24/h4-10,13,16-18,20H,11-12,14-15,19H2,1-3H3,(H,37,40)(H,35,36,38)
InChIKeyJITZGRYUQHYHNN-UHFFFAOYSA-N
XLogP6.90
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate (CID 59382718) is tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
The InChIKey is JITZGRYUQHYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-32(2,3)43-31(41)39-14-11-21(12-15-39)16-29(40)37-22-7-9-27-25(17-22)30(36-20-35-27)38-23-8-10-28(26(33)18-23)42-19-24-6-4-5-13-34-24/h4-10,13,16-18,20H,11-12,14-15,19H2,1-3H3,(H,37,40)(H,35,36,38).
What are the key properties of tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate has a molecular weight of 601.11 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 59382718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).