1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C21H28N6O — CID 86342416

IUPAC1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C21H28N6O/c1-15-6-8-22-19(12-15)24-20-13-18(17-7-11-27(14-17)16(2)28)23-21(25-20)26-9-4-3-5-10-26/h6,8,12-13,17H,3-5,7,9-11,14H2,1-2H3,(H,22,23,24,25)
InChIKeyBCPOGFJFCHEXCV-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.25
Rot. Bonds4

About 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 86342416) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID86342416
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C21H28N6O/c1-15-6-8-22-19(12-15)24-20-13-18(17-7-11-27(14-17)16(2)28)23-21(25-20)26-9-4-3-5-10-26/h6,8,12-13,17H,3-5,7,9-11,14H2,1-2H3,(H,22,23,24,25)
InChIKeyBCPOGFJFCHEXCV-UHFFFAOYSA-N
XLogP3.25
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 86342416) is 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)C1.
What is the InChIKey of 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BCPOGFJFCHEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15-6-8-22-19(12-15)24-20-13-18(17-7-11-27(14-17)16(2)28)23-21(25-20)26-9-4-3-5-10-26/h6,8,12-13,17H,3-5,7,9-11,14H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86342416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).