1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone

C22H29N5O — CID 161386374

IUPAC1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Cc3cc(C)ccn3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C22H29N5O/c1-16-5-8-23-19(13-16)14-20-15-21(18-6-11-26(12-7-18)17(2)28)25-22(24-20)27-9-3-4-10-27/h5,8,13,15,18H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyVSKCLYBKRTWTFL-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.10
Rot. Bonds4

About 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 161386374) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID161386374
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Cc3cc(C)ccn3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C22H29N5O/c1-16-5-8-23-19(13-16)14-20-15-21(18-6-11-26(12-7-18)17(2)28)25-22(24-20)27-9-3-4-10-27/h5,8,13,15,18H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyVSKCLYBKRTWTFL-UHFFFAOYSA-N
XLogP3.10
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone (CID 161386374) is 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Cc3cc(C)ccn3)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is VSKCLYBKRTWTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-5-8-23-19(13-16)14-20-15-21(18-6-11-26(12-7-18)17(2)28)25-22(24-20)27-9-3-4-10-27/h5,8,13,15,18H,3-4,6-7,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 379.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4-methyl-2-pyridinyl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 161386374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).