(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

C23H36N6O2 — CID 129458535

IUPAC(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN(C)CCOc1ccc(CN(C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C23H36N6O2/c1-26(2)12-13-31-20-8-6-19(7-9-20)15-28(5)16-23(30)10-11-29(17-23)22-14-21(27(3)4)24-18-25-22/h6-9,14,18,30H,10-13,15-17H2,1-5H3/t23-/m1/s1
InChIKeyUGAQYVHUZKMQAI-HSZRJFAPSA-N
MW428.58 g/mol
LogP1.56
Rot. Bonds10

About (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 129458535) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID129458535
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCN(C)CCOc1ccc(CN(C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C23H36N6O2/c1-26(2)12-13-31-20-8-6-19(7-9-20)15-28(5)16-23(30)10-11-29(17-23)22-14-21(27(3)4)24-18-25-22/h6-9,14,18,30H,10-13,15-17H2,1-5H3/t23-/m1/s1
InChIKeyUGAQYVHUZKMQAI-HSZRJFAPSA-N
XLogP1.56
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol (CID 129458535) is (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol is CN(C)CCOc1ccc(CN(C)C[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)cc1.
What is the InChIKey of (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is UGAQYVHUZKMQAI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-26(2)12-13-31-20-8-6-19(7-9-20)15-28(5)16-23(30)10-11-29(17-23)22-14-21(27(3)4)24-18-25-22/h6-9,14,18,30H,10-13,15-17H2,1-5H3/t23-/m1/s1.
What are the key properties of (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 428.58 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 129458535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).