tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

C23H28Cl2FN9O3 — CID 118572131

IUPACtert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2c(F)ccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28Cl2FN9O3/c1-11(29-18-15(25)17(27)31-21(28)32-18)19-30-16-13(26)6-5-12(24)14(16)20(36)35(19)34-9-7-33(8-10-34)22(37)38-23(2,3)4/h5-6,11H,7-10H2,1-4H3,(H5,27,28,29,31,32)
InChIKeyMUOJNCOHOZXYLD-UHFFFAOYSA-N
MW568.44 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 118572131) has the molecular formula C23H28Cl2FN9O3 and a molecular weight of 568.44 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
PubChem CID118572131
Molecular FormulaC23H28Cl2FN9O3
Molecular Weight568.44 g/mol
Exact Mass567.17
IUPAC Nametert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2c(F)ccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28Cl2FN9O3/c1-11(29-18-15(25)17(27)31-21(28)32-18)19-30-16-13(26)6-5-12(24)14(16)20(36)35(19)34-9-7-33(8-10-34)22(37)38-23(2,3)4/h5-6,11H,7-10H2,1-4H3,(H5,27,28,29,31,32)
InChIKeyMUOJNCOHOZXYLD-UHFFFAOYSA-N
XLogP3.16
TPSA157.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572202
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
tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572426
tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572345
tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118572206
tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
tert-butyl 3-[[5-chloro-2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 118573805
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 118572275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 118572131) is tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is CC(Nc1nc(N)nc(N)c1Cl)c1nc2c(F)ccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The InChIKey is MUOJNCOHOZXYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FN9O3/c1-11(29-18-15(25)17(27)31-21(28)32-18)19-30-16-13(26)6-5-12(24)14(16)20(36)35(19)34-9-7-33(8-10-34)22(37)38-23(2,3)4/h5-6,11H,7-10H2,1-4H3,(H5,27,28,29,31,32).
What are the key properties of tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 568.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118572131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).