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

C25H40N8O3S — CID 68566535

IUPACN-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide
SMILESCC(C)(C)NC1CC[C@H](N2CC[C@H](Nc3ncnc4cnc(C(C)(C)C)nc34)C2=O)[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C25H40N8O3S/c1-24(2,3)23-26-13-18-20(30-23)21(28-14-27-18)29-16-10-11-33(22(16)34)19-9-8-15(31-25(4,5)6)12-17(19)32-37(7,35)36/h13-17,19,31-32H,8-12H2,1-7H3,(H,27,28,29)/t15?,16-,17+,19-/m0/s1
InChIKeyIQQKQJUTLABZKZ-PHSGOXPASA-N
MW532.72 g/mol
LogP1.96
Rot. Bonds6

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

N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide (PubChem CID 68566535) has the molecular formula C25H40N8O3S and a molecular weight of 532.72 g/mol. Its IUPAC name is N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide
PubChem CID68566535
Molecular FormulaC25H40N8O3S
Molecular Weight532.72 g/mol
Exact Mass532.29
IUPAC NameN-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide
SMILESCC(C)(C)NC1CC[C@H](N2CC[C@H](Nc3ncnc4cnc(C(C)(C)C)nc34)C2=O)[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C25H40N8O3S/c1-24(2,3)23-26-13-18-20(30-23)21(28-14-27-18)29-16-10-11-33(22(16)34)19-9-8-15(31-25(4,5)6)12-17(19)32-37(7,35)36/h13-17,19,31-32H,8-12H2,1-7H3,(H,27,28,29)/t15?,16-,17+,19-/m0/s1
InChIKeyIQQKQJUTLABZKZ-PHSGOXPASA-N
XLogP1.96
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide (CID 68566535) is N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide is CC(C)(C)NC1CC[C@H](N2CC[C@H](Nc3ncnc4cnc(C(C)(C)C)nc34)C2=O)[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide?
The InChIKey is IQQKQJUTLABZKZ-PHSGOXPASA-N. The full InChI is InChI=1S/C25H40N8O3S/c1-24(2,3)23-26-13-18-20(30-23)21(28-14-27-18)29-16-10-11-33(22(16)34)19-9-8-15(31-25(4,5)6)12-17(19)32-37(7,35)36/h13-17,19,31-32H,8-12H2,1-7H3,(H,27,28,29)/t15?,16-,17+,19-/m0/s1.
What are the key properties of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide?
N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide has a molecular weight of 532.72 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 68566535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).