(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol

C24H28N6O2 — CID 170207615

IUPAC(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
SMILESCOc1cnccc1Nc1cc(N2CCC(N3CCc4ccccc4C3)[C@@H](O)C2)ncn1
InChIInChI=1S/C24H28N6O2/c1-32-22-13-25-9-6-19(22)28-23-12-24(27-16-26-23)30-11-8-20(21(31)15-30)29-10-7-17-4-2-3-5-18(17)14-29/h2-6,9,12-13,16,20-21,31H,7-8,10-11,14-15H2,1H3,(H,25,26,27,28)/t20?,21-/m0/s1
InChIKeyOVDPFMWWDORBFQ-LBAQZLPGSA-N
MW432.53 g/mol
LogP2.62
Rot. Bonds5

About (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol

(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170207615) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID170207615
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
SMILESCOc1cnccc1Nc1cc(N2CCC(N3CCc4ccccc4C3)[C@@H](O)C2)ncn1
InChIInChI=1S/C24H28N6O2/c1-32-22-13-25-9-6-19(22)28-23-12-24(27-16-26-23)30-11-8-20(21(31)15-30)29-10-7-17-4-2-3-5-18(17)14-29/h2-6,9,12-13,16,20-21,31H,7-8,10-11,14-15H2,1H3,(H,25,26,27,28)/t20?,21-/m0/s1
InChIKeyOVDPFMWWDORBFQ-LBAQZLPGSA-N
XLogP2.62
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745047
(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-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
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-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745130
(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 162745124
1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 175413486
[(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
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 170207450
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112861254
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 (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol (CID 170207615) is (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol is COc1cnccc1Nc1cc(N2CCC(N3CCc4ccccc4C3)[C@@H](O)C2)ncn1.
What is the InChIKey of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is OVDPFMWWDORBFQ-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-32-22-13-25-9-6-19(22)28-23-12-24(27-16-26-23)30-11-8-20(21(31)15-30)29-10-7-17-4-2-3-5-18(17)14-29/h2-6,9,12-13,16,20-21,31H,7-8,10-11,14-15H2,1H3,(H,25,26,27,28)/t20?,21-/m0/s1.
What are the key properties of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol?
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 432.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170207615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).