[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C20H25N5O — CID 109249351

IUPAC[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1)N1CCCC1
InChIInChI=1S/C20H25N5O/c26-19(25-12-4-5-13-25)16-14-21-20(22-15-16)23-17-6-8-18(9-7-17)24-10-2-1-3-11-24/h6-9,14-15H,1-5,10-13H2,(H,21,22,23)
InChIKeyHLWCCFLSSZLJAC-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.45
Rot. Bonds4

About [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109249351) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID109249351
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1)N1CCCC1
InChIInChI=1S/C20H25N5O/c26-19(25-12-4-5-13-25)16-14-21-20(22-15-16)23-17-6-8-18(9-7-17)24-10-2-1-3-11-24/h6-9,14-15H,1-5,10-13H2,(H,21,22,23)
InChIKeyHLWCCFLSSZLJAC-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
piperidin-1-yl-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109152366
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
piperidin-1-yl-[2-(4-pyrrolidin-1-ylanilino)-4-pyridinyl]methanone
CID 109166180
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109196821
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350

Frequently Asked Questions

What is the IUPAC name of [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 109249351) is [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1)N1CCCC1.
What is the InChIKey of [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HLWCCFLSSZLJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c26-19(25-12-4-5-13-25)16-14-21-20(22-15-16)23-17-6-8-18(9-7-17)24-10-2-1-3-11-24/h6-9,14-15H,1-5,10-13H2,(H,21,22,23).
What are the key properties of [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).