(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol

C21H27N7O — CID 146153814

IUPAC(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol
SMILESCN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(c2ccccc2)c2cnc[nH]2)ncn1
InChIInChI=1S/C21H27N7O/c1-27(2)19-9-20(26-14-25-19)28-12-17(29)8-16(28)10-23-21(18-11-22-13-24-18)15-6-4-3-5-7-15/h3-7,9,11,13-14,16-17,21,23,29H,8,10,12H2,1-2H3,(H,22,24)/t16-,17-,21?/m1/s1
InChIKeyAVTIWBDJTNMSGN-LJMNQJIDSA-N
MW393.50 g/mol
LogP1.58
Rot. Bonds7

About (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol (PubChem CID 146153814) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol
PubChem CID146153814
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol
SMILESCN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(c2ccccc2)c2cnc[nH]2)ncn1
InChIInChI=1S/C21H27N7O/c1-27(2)19-9-20(26-14-25-19)28-12-17(29)8-16(28)10-23-21(18-11-22-13-24-18)15-6-4-3-5-7-15/h3-7,9,11,13-14,16-17,21,23,29H,8,10,12H2,1-2H3,(H,22,24)/t16-,17-,21?/m1/s1
InChIKeyAVTIWBDJTNMSGN-LJMNQJIDSA-N
XLogP1.58
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
CID 146112603
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[(2-pyridin-2-ylpyrazol-3-yl)methylamino]methyl]pyrrolidin-3-ol
CID 154797256
N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-3-methylbenzenesulfonamide
CID 146112671
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
CID 166285882
N-[[(2R,4R)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-2-methylpyridine-4-carboxamide
CID 146113624
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrrolidin-3-ol
CID 146112893
N-benzyl-1-(1H-imidazol-5-yl)-1-phenylmethanamine
CID 164896206
(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol
CID 125422198
(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[4-(4-methoxyphenyl)butan-2-ylamino]methyl]pyrrolidin-3-ol
CID 154855101
(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[[cyclopropyl-(2-fluoro-4-methoxyphenyl)methyl]amino]methyl]pyrrolidin-3-ol
CID 154855113
N-[[(2R,4R)-1-[6-[ethyl(methyl)amino]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]methyl]-3-(1-methylimidazol-2-yl)propanamide
CID 146113650
(3R,5R)-1-[6-(1-benzofuran-2-ylmethylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166285970

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol (CID 146153814) is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol is CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(c2ccccc2)c2cnc[nH]2)ncn1.
What is the InChIKey of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is AVTIWBDJTNMSGN-LJMNQJIDSA-N. The full InChI is InChI=1S/C21H27N7O/c1-27(2)19-9-20(26-14-25-19)28-12-17(29)8-16(28)10-23-21(18-11-22-13-24-18)15-6-4-3-5-7-15/h3-7,9,11,13-14,16-17,21,23,29H,8,10,12H2,1-2H3,(H,22,24)/t16-,17-,21?/m1/s1.
What are the key properties of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol?
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 393.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 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-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146153814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).