(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol

C20H28N6O — CID 166285882

IUPAC(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC2CCCc3ncccc32)ncn1
InChIInChI=1S/C20H28N6O/c1-25(2)19-10-20(24-13-23-19)26-12-15(27)9-14(26)11-22-18-7-3-6-17-16(18)5-4-8-21-17/h4-5,8,10,13-15,18,22,27H,3,6-7,9,11-12H2,1-2H3/t14-,15-,18?/m1/s1
InChIKeyAZYYLFHDOXRQQI-QOYAAKSSSA-N
MW368.49 g/mol
LogP1.54
Rot. Bonds5

About (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol (PubChem CID 166285882) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
PubChem CID166285882
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC2CCCc3ncccc32)ncn1
InChIInChI=1S/C20H28N6O/c1-25(2)19-10-20(24-13-23-19)26-12-15(27)9-14(26)11-22-18-7-3-6-17-16(18)5-4-8-21-17/h4-5,8,10,13-15,18,22,27H,3,6-7,9,11-12H2,1-2H3/t14-,15-,18?/m1/s1
InChIKeyAZYYLFHDOXRQQI-QOYAAKSSSA-N
XLogP1.54
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.54
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-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol (CID 166285882) is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol is CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC2CCCc3ncccc32)ncn1.
What is the InChIKey of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?
The InChIKey is AZYYLFHDOXRQQI-QOYAAKSSSA-N. The full InChI is InChI=1S/C20H28N6O/c1-25(2)19-10-20(24-13-23-19)26-12-15(27)9-14(26)11-22-18-7-3-6-17-16(18)5-4-8-21-17/h4-5,8,10,13-15,18,22,27H,3,6-7,9,11-12H2,1-2H3/t14-,15-,18?/m1/s1.
What are the key properties of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol has a molecular weight of 368.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166285882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).