tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate

C28H32ClN7O3 — CID 118578140

IUPACtert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(CCNc3ncnc4cccnc34)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C28H32ClN7O3/c1-28(2,3)39-27(38)35-15-6-7-18(12-16-35)36-22(34-20-9-4-8-19(29)23(20)26(36)37)11-14-31-25-24-21(32-17-33-25)10-5-13-30-24/h4-5,8-10,13,17-18H,6-7,11-12,14-16H2,1-3H3,(H,31,32,33)
InChIKeyGTXHJVBXTYEVLI-UHFFFAOYSA-N
MW550.06 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate

tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate (PubChem CID 118578140) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
PubChem CID118578140
Molecular FormulaC28H32ClN7O3
Molecular Weight550.06 g/mol
Exact Mass549.23
IUPAC Nametert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(CCNc3ncnc4cccnc34)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C28H32ClN7O3/c1-28(2,3)39-27(38)35-15-6-7-18(12-16-35)36-22(34-20-9-4-8-19(29)23(20)26(36)37)11-14-31-25-24-21(32-17-33-25)10-5-13-30-24/h4-5,8-10,13,17-18H,6-7,11-12,14-16H2,1-3H3,(H,31,32,33)
InChIKeyGTXHJVBXTYEVLI-UHFFFAOYSA-N
XLogP5.00
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 154441418
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118578345
2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118578358
5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236
2-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 71226905
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
CID 66785841
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
CID 118572315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate (CID 118578140) is tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(CCNc3ncnc4cccnc34)nc3cccc(Cl)c3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate?
The InChIKey is GTXHJVBXTYEVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-28(2,3)39-27(38)35-15-6-7-18(12-16-35)36-22(34-20-9-4-8-19(29)23(20)26(36)37)11-14-31-25-24-21(32-17-33-25)10-5-13-30-24/h4-5,8-10,13,17-18H,6-7,11-12,14-16H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate?
tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate is sourced from PubChem (CID 118578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).