4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine

C26H31N5O2 — CID 46953921

IUPAC4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
SMILESCc1cc2c(cc1CN1CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC1)OCO2
InChIInChI=1S/C26H31N5O2/c1-17(2)29-26-28-14-22(20-5-4-8-27-13-20)25(30-26)19-6-9-31(10-7-19)15-21-12-24-23(11-18(21)3)32-16-33-24/h4-5,8,11-14,17,19H,6-7,9-10,15-16H2,1-3H3,(H,28,29,30)
InChIKeyBGPGOBRUGUYROL-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.78
Rot. Bonds6

About 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine

4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine (PubChem CID 46953921) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
PubChem CID46953921
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
SMILESCc1cc2c(cc1CN1CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC1)OCO2
InChIInChI=1S/C26H31N5O2/c1-17(2)29-26-28-14-22(20-5-4-8-27-13-20)25(30-26)19-6-9-31(10-7-19)15-21-12-24-23(11-18(21)3)32-16-33-24/h4-5,8,11-14,17,19H,6-7,9-10,15-16H2,1-3H3,(H,28,29,30)
InChIKeyBGPGOBRUGUYROL-UHFFFAOYSA-N
XLogP4.78
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
CID 46953915
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
CID 46953910
4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765570
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 46962196
4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine
CID 95797414
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
1-[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 122186922
N-propan-2-yl-1-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 134803038
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46954195
3-methyl-1-[3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219740
1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16669558
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45184772

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine (CID 46953921) is 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine is Cc1cc2c(cc1CN1CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC1)OCO2.
What is the InChIKey of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is BGPGOBRUGUYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17(2)29-26-28-14-22(20-5-4-8-27-13-20)25(30-26)19-6-9-31(10-7-19)15-21-12-24-23(11-18(21)3)32-16-33-24/h4-5,8,11-14,17,19H,6-7,9-10,15-16H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 445.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 46953921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).