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

C26H39N7O3 — CID 68767662

IUPACmethyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-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(Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C26H39N7O3/c1-25(2,3)24-27-13-18-20(31-24)21(29-14-28-18)30-17-10-11-33(22(17)34)19-9-8-15(32-26(4,5)6)12-16(19)23(35)36-7/h13-17,19,32H,8-12H2,1-7H3,(H,28,29,30)/t15-,16-,17?,19+/m1/s1
InChIKeyFCTCDYLYKKLYGE-FJBGPRNJSA-N
MW497.64 g/mol
LogP2.83
Rot. Bonds5

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

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767662) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68767662
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-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(Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C26H39N7O3/c1-25(2,3)24-27-13-18-20(31-24)21(29-14-28-18)30-17-10-11-33(22(17)34)19-9-8-15(32-26(4,5)6)12-16(19)23(35)36-7/h13-17,19,32H,8-12H2,1-7H3,(H,28,29,30)/t15-,16-,17?,19+/m1/s1
InChIKeyFCTCDYLYKKLYGE-FJBGPRNJSA-N
XLogP2.83
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767662) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-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-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-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(Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is FCTCDYLYKKLYGE-FJBGPRNJSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-25(2,3)24-27-13-18-20(31-24)21(29-14-28-18)30-17-10-11-33(22(17)34)19-9-8-15(32-26(4,5)6)12-16(19)23(35)36-7/h13-17,19,32H,8-12H2,1-7H3,(H,28,29,30)/t15-,16-,17?,19+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).