[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C22H30N6O — CID 53170560

IUPAC[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(Nc2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ncn2)cc1
InChIInChI=1S/C22H30N6O/c1-17-3-5-19(6-4-17)25-20-15-21(24-16-23-20)27-9-7-18(8-10-27)22(29)28-13-11-26(2)12-14-28/h3-6,15-16,18H,7-14H2,1-2H3,(H,23,24,25)
InChIKeyPHQDAOIDPDDCPS-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.52
Rot. Bonds4

About [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53170560) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID53170560
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(Nc2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ncn2)cc1
InChIInChI=1S/C22H30N6O/c1-17-3-5-19(6-4-17)25-20-15-21(24-16-23-20)27-9-7-18(8-10-27)22(29)28-13-11-26(2)12-14-28/h3-6,15-16,18H,7-14H2,1-2H3,(H,23,24,25)
InChIKeyPHQDAOIDPDDCPS-UHFFFAOYSA-N
XLogP2.52
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
cyclopentyl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343339
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
1-[6-(4-methylanilino)pyrimidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 95101963
N-(furan-2-ylmethyl)-1-[6-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53170553
1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192758
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
N-(4-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862245
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
[1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 648500

Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 53170560) is [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(Nc2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ncn2)cc1.
What is the InChIKey of [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PHQDAOIDPDDCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-17-3-5-19(6-4-17)25-20-15-21(24-16-23-20)27-9-7-18(8-10-27)22(29)28-13-11-26(2)12-14-28/h3-6,15-16,18H,7-14H2,1-2H3,(H,23,24,25).
What are the key properties of [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53170560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).