tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C28H31ClN8O3 — CID 118572452

IUPACtert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)C2CC2)c1C#N
InChIInChI=1S/C28H31ClN8O3/c1-13-15(10-30)23(35-26(31)32-13)34-21(14-8-9-14)24-33-19-7-5-6-18(29)20(19)25(38)37(24)22-16-11-36(12-17(16)22)27(39)40-28(2,3)4/h5-7,14,16-17,21-22H,8-9,11-12H2,1-4H3,(H3,31,32,34,35)/t16-,17+,21-,22?/m0/s1
InChIKeyPWBKXQPBHGQOLJ-LQZGFOBXSA-N
MW563.06 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 118572452) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID118572452
Molecular FormulaC28H31ClN8O3
Molecular Weight563.06 g/mol
Exact Mass562.22
IUPAC Nametert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)C2CC2)c1C#N
InChIInChI=1S/C28H31ClN8O3/c1-13-15(10-30)23(35-26(31)32-13)34-21(14-8-9-14)24-33-19-7-5-6-18(29)20(19)25(38)37(24)22-16-11-36(12-17(16)22)27(39)40-28(2,3)4/h5-7,14,16-17,21-22H,8-9,11-12H2,1-4H3,(H3,31,32,34,35)/t16-,17+,21-,22?/m0/s1
InChIKeyPWBKXQPBHGQOLJ-LQZGFOBXSA-N
XLogP4.20
TPSA152.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118572564
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 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
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 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
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
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
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
tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 118573809

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 118572452) is tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)C2CC2)c1C#N.
What is the InChIKey of tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PWBKXQPBHGQOLJ-LQZGFOBXSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-13-15(10-30)23(35-26(31)32-13)34-21(14-8-9-14)24-33-19-7-5-6-18(29)20(19)25(38)37(24)22-16-11-36(12-17(16)22)27(39)40-28(2,3)4/h5-7,14,16-17,21-22H,8-9,11-12H2,1-4H3,(H3,31,32,34,35)/t16-,17+,21-,22?/m0/s1.
What are the key properties of tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 563.06 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 118572452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).