2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone

C28H42N4O2 — CID 123879170

IUPAC2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCC[C@@H](C)C[C@H]1CCc2cc3[nH]cnc(OC4CCC(N(C)CC(=O)N5CCCC5)CC4)c-3c21
InChIInChI=1S/C28H42N4O2/c1-4-19(2)15-20-7-8-21-16-24-27(26(20)21)28(30-18-29-24)34-23-11-9-22(10-12-23)31(3)17-25(33)32-13-5-6-14-32/h16,18-20,22-23H,4-15,17H2,1-3H3,(H,29,30)/t19-,20-,22?,23?/m1/s1
InChIKeyBWTUYAFYDVZVRM-FDIHYXAFSA-N
MW466.67 g/mol
LogP5.22
Rot. Bonds8

About 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone

2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 123879170) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID123879170
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCC[C@@H](C)C[C@H]1CCc2cc3[nH]cnc(OC4CCC(N(C)CC(=O)N5CCCC5)CC4)c-3c21
InChIInChI=1S/C28H42N4O2/c1-4-19(2)15-20-7-8-21-16-24-27(26(20)21)28(30-18-29-24)34-23-11-9-22(10-12-23)31(3)17-25(33)32-13-5-6-14-32/h16,18-20,22-23H,4-15,17H2,1-3H3,(H,29,30)/t19-,20-,22?,23?/m1/s1
InChIKeyBWTUYAFYDVZVRM-FDIHYXAFSA-N
XLogP5.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone (CID 123879170) is 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone is CC[C@@H](C)C[C@H]1CCc2cc3[nH]cnc(OC4CCC(N(C)CC(=O)N5CCCC5)CC4)c-3c21.
What is the InChIKey of 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is BWTUYAFYDVZVRM-FDIHYXAFSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-4-19(2)15-20-7-8-21-16-24-27(26(20)21)28(30-18-29-24)34-23-11-9-22(10-12-23)31(3)17-25(33)32-13-5-6-14-32/h16,18-20,22-23H,4-15,17H2,1-3H3,(H,29,30)/t19-,20-,22?,23?/m1/s1.
What are the key properties of 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone?
2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 466.67 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[[(8R)-8-[(2R)-2-methylbutyl]-4,6,7,8-tetrahydropentaleno[2,1-d]pyrimidin-1-yl]oxy]cyclohexyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 123879170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).