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

C26H40N8O2 — CID 68567383

IUPACN-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CC(N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C26H40N8O2/c1-15(2)33(7)17-8-9-21(19(12-17)30-16(3)35)34-11-10-18(24(34)36)31-23-22-20(28-14-29-23)13-27-25(32-22)26(4,5)6/h13-15,17-19,21H,8-12H2,1-7H3,(H,30,35)(H,28,29,31)/t17?,18-,19+,21-/m0/s1
InChIKeyUZZJWHCUTUAXOG-QYYYHEGRSA-N
MW496.66 g/mol
LogP2.50
Rot. Bonds6

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

N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide (PubChem CID 68567383) has the molecular formula C26H40N8O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
PubChem CID68567383
Molecular FormulaC26H40N8O2
Molecular Weight496.66 g/mol
Exact Mass496.33
IUPAC NameN-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CC(N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C26H40N8O2/c1-15(2)33(7)17-8-9-21(19(12-17)30-16(3)35)34-11-10-18(24(34)36)31-23-22-20(28-14-29-23)13-27-25(32-22)26(4,5)6/h13-15,17-19,21H,8-12H2,1-7H3,(H,30,35)(H,28,29,31)/t17?,18-,19+,21-/m0/s1
InChIKeyUZZJWHCUTUAXOG-QYYYHEGRSA-N
XLogP2.50
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide (CID 68567383) is N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide is CC(=O)N[C@@H]1CC(N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O.
What is the InChIKey of N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
The InChIKey is UZZJWHCUTUAXOG-QYYYHEGRSA-N. The full InChI is InChI=1S/C26H40N8O2/c1-15(2)33(7)17-8-9-21(19(12-17)30-16(3)35)34-11-10-18(24(34)36)31-23-22-20(28-14-29-23)13-27-25(32-22)26(4,5)6/h13-15,17-19,21H,8-12H2,1-7H3,(H,30,35)(H,28,29,31)/t17?,18-,19+,21-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide is sourced from PubChem (CID 68567383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).