[(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone

C20H25N5O — CID 44779021

IUPAC[(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN1c1nccc(Nc2ccccc2)n1)N1CCCCC1
InChIInChI=1S/C20H25N5O/c26-19(24-13-5-2-6-14-24)17-10-7-15-25(17)20-21-12-11-18(23-20)22-16-8-3-1-4-9-16/h1,3-4,8-9,11-12,17H,2,5-7,10,13-15H2,(H,21,22,23)/t17-/m0/s1
InChIKeyWIQMOKAHSLDPIC-KRWDZBQOSA-N
MW351.45 g/mol
LogP3.20
Rot. Bonds4

About [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 44779021) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID44779021
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name[(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN1c1nccc(Nc2ccccc2)n1)N1CCCCC1
InChIInChI=1S/C20H25N5O/c26-19(24-13-5-2-6-14-24)17-10-7-15-25(17)20-21-12-11-18(23-20)22-16-8-3-1-4-9-16/h1,3-4,8-9,11-12,17H,2,5-7,10,13-15H2,(H,21,22,23)/t17-/m0/s1
InChIKeyWIQMOKAHSLDPIC-KRWDZBQOSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 44779021) is [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1CCCN1c1nccc(Nc2ccccc2)n1)N1CCCCC1.
What is the InChIKey of [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is WIQMOKAHSLDPIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O/c26-19(24-13-5-2-6-14-24)17-10-7-15-25(17)20-21-12-11-18(23-20)22-16-8-3-1-4-9-16/h1,3-4,8-9,11-12,17H,2,5-7,10,13-15H2,(H,21,22,23)/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-anilinopyrimidin-2-yl)pyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 44779021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).