(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol

C27H31N5O — CID 162745124

IUPAC(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
SMILESO[C@@H]1CN(c2cc(Nc3cccc(C4CC4)c3)ncn2)CC[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C27H31N5O/c33-25-17-32(13-11-24(25)31-12-10-19-4-1-2-5-22(19)16-31)27-15-26(28-18-29-27)30-23-7-3-6-21(14-23)20-8-9-20/h1-7,14-15,18,20,24-25,33H,8-13,16-17H2,(H,28,29,30)/t24-,25-/m1/s1
InChIKeyHJGMQCWVZUGYNO-JWQCQUIFSA-N
MW441.58 g/mol
LogP4.10
Rot. Bonds5

About (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol

(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol (PubChem CID 162745124) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
PubChem CID162745124
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
SMILESO[C@@H]1CN(c2cc(Nc3cccc(C4CC4)c3)ncn2)CC[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C27H31N5O/c33-25-17-32(13-11-24(25)31-12-10-19-4-1-2-5-22(19)16-31)27-15-26(28-18-29-27)30-23-7-3-6-21(14-23)20-8-9-20/h1-7,14-15,18,20,24-25,33H,8-13,16-17H2,(H,28,29,30)/t24-,25-/m1/s1
InChIKeyHJGMQCWVZUGYNO-JWQCQUIFSA-N
XLogP4.10
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745130
4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 163508269
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
CID 162745039
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745047
1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 175413486
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745010
(3R,4R)-1-[6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 162745165
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
CID 170207615
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 170207503
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
N-[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170209541

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol (CID 162745124) is (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol is O[C@@H]1CN(c2cc(Nc3cccc(C4CC4)c3)ncn2)CC[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol?
The InChIKey is HJGMQCWVZUGYNO-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H31N5O/c33-25-17-32(13-11-24(25)31-12-10-19-4-1-2-5-22(19)16-31)27-15-26(28-18-29-27)30-23-7-3-6-21(14-23)20-8-9-20/h1-7,14-15,18,20,24-25,33H,8-13,16-17H2,(H,28,29,30)/t24-,25-/m1/s1.
What are the key properties of (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol?
(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol has a molecular weight of 441.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol is sourced from PubChem (CID 162745124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).