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

C25H29N5O — CID 162745047

IUPAC(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccccc1Nc1cc(N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)ncn1
InChIInChI=1S/C25H29N5O/c1-18-6-2-5-9-21(18)28-24-14-25(27-17-26-24)30-13-11-22(23(31)16-30)29-12-10-19-7-3-4-8-20(19)15-29/h2-9,14,17,22-23,31H,10-13,15-16H2,1H3,(H,26,27,28)/t22-,23-/m1/s1
InChIKeyNOYXGNIXUQIRSF-DHIUTWEWSA-N
MW415.54 g/mol
LogP3.53
Rot. Bonds4

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

(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 162745047) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID162745047
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol
SMILESCc1ccccc1Nc1cc(N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)ncn1
InChIInChI=1S/C25H29N5O/c1-18-6-2-5-9-21(18)28-24-14-25(27-17-26-24)30-13-11-22(23(31)16-30)29-12-10-19-7-3-4-8-20(19)15-29/h2-9,14,17,22-23,31H,10-13,15-16H2,1H3,(H,26,27,28)/t22-,23-/m1/s1
InChIKeyNOYXGNIXUQIRSF-DHIUTWEWSA-N
XLogP3.53
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.53
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-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745010
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
CID 162745039
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
CID 170207615
(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
(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)-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
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
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)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol (CID 162745047) is (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol is Cc1ccccc1Nc1cc(N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)ncn1.
What is the InChIKey of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is NOYXGNIXUQIRSF-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29N5O/c1-18-6-2-5-9-21(18)28-24-14-25(27-17-26-24)30-13-11-22(23(31)16-30)29-12-10-19-7-3-4-8-20(19)15-29/h2-9,14,17,22-23,31H,10-13,15-16H2,1H3,(H,26,27,28)/t22-,23-/m1/s1.
What are the key properties of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol?
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 415.54 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 162745047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).