methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

C24H32ClN5O3 — CID 68769009

IUPACmethyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2ncnc3ccc(Cl)cc23)C1=O
InChIInChI=1S/C24H32ClN5O3/c1-24(2,3)29-15-6-8-20(17(12-15)23(32)33-4)30-10-9-19(22(30)31)28-21-16-11-14(25)5-7-18(16)26-13-27-21/h5,7,11,13,15,17,19-20,29H,6,8-10,12H2,1-4H3,(H,26,27,28)/t15-,17-,19?,20+/m1/s1
InChIKeyJCZGMZDQISMMIK-UFOQZSBZSA-N
MW474.01 g/mol
LogP3.39
Rot. Bonds5

About methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68769009) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68769009
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2ncnc3ccc(Cl)cc23)C1=O
InChIInChI=1S/C24H32ClN5O3/c1-24(2,3)29-15-6-8-20(17(12-15)23(32)33-4)30-10-9-19(22(30)31)28-21-16-11-14(25)5-7-18(16)26-13-27-21/h5,7,11,13,15,17,19-20,29H,6,8-10,12H2,1-4H3,(H,26,27,28)/t15-,17-,19?,20+/m1/s1
InChIKeyJCZGMZDQISMMIK-UFOQZSBZSA-N
XLogP3.39
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68769009) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2ncnc3ccc(Cl)cc23)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is JCZGMZDQISMMIK-UFOQZSBZSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-24(2,3)29-15-6-8-20(17(12-15)23(32)33-4)30-10-9-19(22(30)31)28-21-16-11-14(25)5-7-18(16)26-13-27-21/h5,7,11,13,15,17,19-20,29H,6,8-10,12H2,1-4H3,(H,26,27,28)/t15-,17-,19?,20+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 474.01 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68769009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).