(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C20H25N5O2 — CID 166285984

IUPAC(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCc2coc3ccccc23)ncn1
InChIInChI=1S/C20H25N5O2/c1-24(2)10-15-7-16(26)11-25(15)20-8-19(22-13-23-20)21-9-14-12-27-18-6-4-3-5-17(14)18/h3-6,8,12-13,15-16,26H,7,9-11H2,1-2H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyPWGCHAOJVTWSFK-HZPDHXFCSA-N
MW367.45 g/mol
LogP2.34
Rot. Bonds6

About (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 166285984) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID166285984
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCc2coc3ccccc23)ncn1
InChIInChI=1S/C20H25N5O2/c1-24(2)10-15-7-16(26)11-25(15)20-8-19(22-13-23-20)21-9-14-12-27-18-6-4-3-5-17(14)18/h3-6,8,12-13,15-16,26H,7,9-11H2,1-2H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyPWGCHAOJVTWSFK-HZPDHXFCSA-N
XLogP2.34
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 166285984) is (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCc2coc3ccccc23)ncn1.
What is the InChIKey of (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is PWGCHAOJVTWSFK-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24(2)10-15-7-16(26)11-25(15)20-8-19(22-13-23-20)21-9-14-12-27-18-6-4-3-5-17(14)18/h3-6,8,12-13,15-16,26H,7,9-11H2,1-2H3,(H,21,22,23)/t15-,16-/m1/s1.
What are the key properties of (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 367.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166285984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).