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

C26H33N5O2 — CID 46953910

IUPAC4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
SMILESCOc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1OC
InChIInChI=1S/C26H33N5O2/c1-18(2)29-26-28-16-22(21-6-5-11-27-15-21)25(30-26)20-9-12-31(13-10-20)17-19-7-8-23(32-3)24(14-19)33-4/h5-8,11,14-16,18,20H,9-10,12-13,17H2,1-4H3,(H,28,29,30)
InChIKeyQIFCIERIWVPEMN-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.76
Rot. Bonds8

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

4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine (PubChem CID 46953910) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
PubChem CID46953910
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
SMILESCOc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1OC
InChIInChI=1S/C26H33N5O2/c1-18(2)29-26-28-16-22(21-6-5-11-27-15-21)25(30-26)20-9-12-31(13-10-20)17-19-7-8-23(32-3)24(14-19)33-4/h5-8,11,14-16,18,20H,9-10,12-13,17H2,1-4H3,(H,28,29,30)
InChIKeyQIFCIERIWVPEMN-UHFFFAOYSA-N
XLogP4.76
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine (CID 46953910) is 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine is COc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1OC.
What is the InChIKey of 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is QIFCIERIWVPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-18(2)29-26-28-16-22(21-6-5-11-27-15-21)25(30-26)20-9-12-31(13-10-20)17-19-7-8-23(32-3)24(14-19)33-4/h5-8,11,14-16,18,20H,9-10,12-13,17H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine?
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 447.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 46953910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).