N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine

C26H32N8O — CID 166549861

IUPACN-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
SMILESCC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCCn5cnnc5)c4cn3)n2)CC1
InChIInChI=1S/C26H32N8O/c1-18(2)20-4-5-23(35-13-12-33-16-29-30-17-33)22-15-28-25(14-21(20)22)31-24-6-9-27-26(32-24)34-10-7-19(3)8-11-34/h4-6,9,14-19H,7-8,10-13H2,1-3H3,(H,27,28,31,32)
InChIKeyZPESZUKBCBXMGI-UHFFFAOYSA-N
MW472.60 g/mol
LogP4.80
Rot. Bonds8

About N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine

N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine (PubChem CID 166549861) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
PubChem CID166549861
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC NameN-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
SMILESCC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCCn5cnnc5)c4cn3)n2)CC1
InChIInChI=1S/C26H32N8O/c1-18(2)20-4-5-23(35-13-12-33-16-29-30-17-33)22-15-28-25(14-21(20)22)31-24-6-9-27-26(32-24)34-10-7-19(3)8-11-34/h4-6,9,14-19H,7-8,10-13H2,1-3H3,(H,27,28,31,32)
InChIKeyZPESZUKBCBXMGI-UHFFFAOYSA-N
XLogP4.80
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
CID 166550085
(3R,4S)-3-fluoro-1-[4-[[8-(2-imidazol-1-ylethoxy)-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
CID 166550000
N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
CID 166549902
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156550602
methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156802118
1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
CID 166549939
CID 156802307
CID 156802307
(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one
CID 166549833
8-(3-ethylazetidin-1-yl)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine;molecular hydrogen
CID 156802140
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 166546561
N-(2-methoxyethyl)-6-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxamide
CID 166549981
4-(hydroxymethyl)-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546973

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine (CID 166549861) is N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine is CC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCCn5cnnc5)c4cn3)n2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
The InChIKey is ZPESZUKBCBXMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-18(2)20-4-5-23(35-13-12-33-16-29-30-17-33)22-15-28-25(14-21(20)22)31-24-6-9-27-26(32-24)34-10-7-19(3)8-11-34/h4-6,9,14-19H,7-8,10-13H2,1-3H3,(H,27,28,31,32).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine?
N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine has a molecular weight of 472.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine is sourced from PubChem (CID 166549861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).