5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine

C22H28N4O — CID 11603022

IUPAC5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine
SMILESCCc1cnc(NCc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)nc1
InChIInChI=1S/C22H28N4O/c1-3-17-13-23-22(24-14-17)25-15-18-6-7-21-19(11-18)12-20(27-21)8-10-26-9-4-5-16(26)2/h6-7,11-14,16H,3-5,8-10,15H2,1-2H3,(H,23,24,25)/t16-/m1/s1
InChIKeyMTTLBWDCTWVYKK-MRXNPFEDSA-N
MW364.49 g/mol
LogP4.42
Rot. Bonds7

About 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine

5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine (PubChem CID 11603022) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine
PubChem CID11603022
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine
SMILESCCc1cnc(NCc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)nc1
InChIInChI=1S/C22H28N4O/c1-3-17-13-23-22(24-14-17)25-15-18-6-7-21-19(11-18)12-20(27-21)8-10-26-9-4-5-16(26)2/h6-7,11-14,16H,3-5,8-10,15H2,1-2H3,(H,23,24,25)/t16-/m1/s1
InChIKeyMTTLBWDCTWVYKK-MRXNPFEDSA-N
XLogP4.42
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine (CID 11603022) is 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine is CCc1cnc(NCc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)nc1.
What is the InChIKey of 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
The InChIKey is MTTLBWDCTWVYKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-17-13-23-22(24-14-17)25-15-18-6-7-21-19(11-18)12-20(27-21)8-10-26-9-4-5-16(26)2/h6-7,11-14,16H,3-5,8-10,15H2,1-2H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine has a molecular weight of 364.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 11603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).