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

C21H27N5O2 — CID 166285998

IUPAC(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1oc2ccccc2c1CNc1cc(N2C[C@H](O)C[C@@H]2CN(C)C)ncn1
InChIInChI=1S/C21H27N5O2/c1-14-18(17-6-4-5-7-19(17)28-14)10-22-20-9-21(24-13-23-20)26-12-16(27)8-15(26)11-25(2)3/h4-7,9,13,15-16,27H,8,10-12H2,1-3H3,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyIDUHNAAGJADVLK-HZPDHXFCSA-N
MW381.48 g/mol
LogP2.64
Rot. Bonds6

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

(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 166285998) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID166285998
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1oc2ccccc2c1CNc1cc(N2C[C@H](O)C[C@@H]2CN(C)C)ncn1
InChIInChI=1S/C21H27N5O2/c1-14-18(17-6-4-5-7-19(17)28-14)10-22-20-9-21(24-13-23-20)26-12-16(27)8-15(26)11-25(2)3/h4-7,9,13,15-16,27H,8,10-12H2,1-3H3,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyIDUHNAAGJADVLK-HZPDHXFCSA-N
XLogP2.64
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 166285998) is (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is Cc1oc2ccccc2c1CNc1cc(N2C[C@H](O)C[C@@H]2CN(C)C)ncn1.
What is the InChIKey of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is IDUHNAAGJADVLK-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-18(17-6-4-5-7-19(17)28-14)10-22-20-9-21(24-13-23-20)26-12-16(27)8-15(26)11-25(2)3/h4-7,9,13,15-16,27H,8,10-12H2,1-3H3,(H,22,23,24)/t15-,16-/m1/s1.
What are the key properties of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 381.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[(2-methyl-1-benzofuran-3-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 166285998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).