(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C20H25N5O2 — CID 166285970

IUPAC(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCc2cc3ccccc3o2)ncn1
InChIInChI=1S/C20H25N5O2/c1-24(2)11-15-8-16(26)12-25(15)20-9-19(22-13-23-20)21-10-17-7-14-5-3-4-6-18(14)27-17/h3-7,9,13,15-16,26H,8,10-12H2,1-2H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyOOJQYIIGJFWBSC-HZPDHXFCSA-N
MW367.45 g/mol
LogP2.34
Rot. Bonds6

About (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 166285970) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID166285970
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCc2cc3ccccc3o2)ncn1
InChIInChI=1S/C20H25N5O2/c1-24(2)11-15-8-16(26)12-25(15)20-9-19(22-13-23-20)21-10-17-7-14-5-3-4-6-18(14)27-17/h3-7,9,13,15-16,26H,8,10-12H2,1-2H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyOOJQYIIGJFWBSC-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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Related Compounds

(3R,5R)-1-[6-(1-benzofuran-3-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166285984
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273
(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166286004
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285971
5-[[[6-[(2R,4R)-2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]pyridin-3-ol
CID 146113312
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 167926610
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285961
(3R,5R)-1-[6-[[4-(1,1-difluoroethyl)oxan-4-yl]methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 146113320
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[2-(4-methoxy-6-methylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 146113334
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166292020
5-[(dimethylamino)methyl]-1-(6-methoxy-2-pyridinyl)pyrrolidin-3-ol
CID 66052604
(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 146111637

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 166285970) is (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCc2cc3ccccc3o2)ncn1.
What is the InChIKey of (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is OOJQYIIGJFWBSC-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24(2)11-15-8-16(26)12-25(15)20-9-19(22-13-23-20)21-10-17-7-14-5-3-4-6-18(14)27-17/h3-7,9,13,15-16,26H,8,10-12H2,1-2H3,(H,21,22,23)/t15-,16-/m1/s1.
What are the key properties of (3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-(1-benzofuran-2-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-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166285970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).