[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone

C24H32N6O2 — CID 170210055

IUPAC[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(NC2CCNCC2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C24H32N6O2/c31-22-15-30(12-8-21(22)29-11-7-17-3-1-2-4-18(17)14-29)24(32)20-13-23(27-16-26-20)28-19-5-9-25-10-6-19/h1-4,13,16,19,21-22,25,31H,5-12,14-15H2,(H,26,27,28)/t21-,22-/m0/s1
InChIKeyXPLVNMNEESQNGY-VXKWHMMOSA-N
MW436.56 g/mol
LogP1.27
Rot. Bonds4

About [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone (PubChem CID 170210055) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone
PubChem CID170210055
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(NC2CCNCC2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C24H32N6O2/c31-22-15-30(12-8-21(22)29-11-7-17-3-1-2-4-18(17)14-29)24(32)20-13-23(27-16-26-20)28-19-5-9-25-10-6-19/h1-4,13,16,19,21-22,25,31H,5-12,14-15H2,(H,26,27,28)/t21-,22-/m0/s1
InChIKeyXPLVNMNEESQNGY-VXKWHMMOSA-N
XLogP1.27
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone with MolForge

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Related Compounds

tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 162745141
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone
CID 177373249
[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 171473788
[(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
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 166070864
1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 155120412
1-[4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 163629381
1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-morpholin-2-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 175334913
methyl 4-[(1-acetylpiperidin-4-yl)amino]-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidine-2-carboxylate
CID 166070947
[6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 166070945
1-[4-[[2-(1,1-difluoroethyl)-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373413
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone?
The IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone (CID 170210055) is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone is O=C(c1cc(NC2CCNCC2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone?
The InChIKey is XPLVNMNEESQNGY-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H32N6O2/c31-22-15-30(12-8-21(22)29-11-7-17-3-1-2-4-18(17)14-29)24(32)20-13-23(27-16-26-20)28-19-5-9-25-10-6-19/h1-4,13,16,19,21-22,25,31H,5-12,14-15H2,(H,26,27,28)/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone?
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone has a molecular weight of 436.56 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-(piperidin-4-ylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 170210055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).