N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide

C27H41N7O2 — CID 162668957

IUPACN-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C27H41N7O2/c1-16(35)30-20-14-17(33-27(5,6)7)8-10-21(20)34-13-12-19(25(34)36)31-24-23-18(28-15-29-24)9-11-22(32-23)26(2,3)4/h9,11,15,17,19-21,33H,8,10,12-14H2,1-7H3,(H,30,35)(H,28,29,31)/t17-,19+,20-,21+/m1/s1
InChIKeyQOYZHUQEWFRBJB-PMXSJFBMSA-N
MW495.67 g/mol
LogP3.15
Rot. Bonds5

About N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide

N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 162668957) has the molecular formula C27H41N7O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
PubChem CID162668957
Molecular FormulaC27H41N7O2
Molecular Weight495.67 g/mol
Exact Mass495.33
IUPAC NameN-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C27H41N7O2/c1-16(35)30-20-14-17(33-27(5,6)7)8-10-21(20)34-13-12-19(25(34)36)31-24-23-18(28-15-29-24)9-11-22(32-23)26(2,3)4/h9,11,15,17,19-21,33H,8,10,12-14H2,1-7H3,(H,30,35)(H,28,29,31)/t17-,19+,20-,21+/m1/s1
InChIKeyQOYZHUQEWFRBJB-PMXSJFBMSA-N
XLogP3.15
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide (CID 162668957) is N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide is CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(C)(C)C)nc23)C1=O.
What is the InChIKey of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?
The InChIKey is QOYZHUQEWFRBJB-PMXSJFBMSA-N. The full InChI is InChI=1S/C27H41N7O2/c1-16(35)30-20-14-17(33-27(5,6)7)8-10-21(20)34-13-12-19(25(34)36)31-24-23-18(28-15-29-24)9-11-22(32-23)26(2,3)4/h9,11,15,17,19-21,33H,8,10,12-14H2,1-7H3,(H,30,35)(H,28,29,31)/t17-,19+,20-,21+/m1/s1.
What are the key properties of N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide?
N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 495.67 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 162668957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).