2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine

C23H27N5O2 — CID 154883246

IUPAC2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2cnc(OC3CCN(CC4OCCc5ccccc54)CC3)nc2)cn1
InChIInChI=1S/C23H27N5O2/c1-27-15-19(14-26-27)18-12-24-23(25-13-18)30-20-6-9-28(10-7-20)16-22-21-5-3-2-4-17(21)8-11-29-22/h2-5,12-15,20,22H,6-11,16H2,1H3
InChIKeyYPVHUYDHECNAQB-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine

2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine (PubChem CID 154883246) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine
PubChem CID154883246
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2cnc(OC3CCN(CC4OCCc5ccccc54)CC3)nc2)cn1
InChIInChI=1S/C23H27N5O2/c1-27-15-19(14-26-27)18-12-24-23(25-13-18)30-20-6-9-28(10-7-20)16-22-21-5-3-2-4-17(21)8-11-29-22/h2-5,12-15,20,22H,6-11,16H2,1H3
InChIKeyYPVHUYDHECNAQB-UHFFFAOYSA-N
XLogP3.03
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxypiperidin-1-yl]quinoxaline
CID 154883270
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
2-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine
CID 154830090
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
CID 115648056
N-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-N,6-dimethylpyrimidin-4-amine
CID 126889359
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911601
5-methyl-2-[4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxypiperidin-1-yl]-1,3-thiazole
CID 154853735
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
3-[2-[4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxypiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 154583961
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900669

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine (CID 154883246) is 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine is Cn1cc(-c2cnc(OC3CCN(CC4OCCc5ccccc54)CC3)nc2)cn1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine?
The InChIKey is YPVHUYDHECNAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-27-15-19(14-26-27)18-12-24-23(25-13-18)30-20-6-9-28(10-7-20)16-22-21-5-3-2-4-17(21)8-11-29-22/h2-5,12-15,20,22H,6-11,16H2,1H3.
What are the key properties of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine?
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine has a molecular weight of 405.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]oxy-5-(1-methylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 154883246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).