[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone

C25H31N7O — CID 166207538

IUPAC[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone
SMILESCc1ccnc(NCc2cccc(C(=O)N3CCN(c4ccc(CN(C)C)cn4)CC3)c2)n1
InChIInChI=1S/C25H31N7O/c1-19-9-10-26-25(29-19)28-16-20-5-4-6-22(15-20)24(33)32-13-11-31(12-14-32)23-8-7-21(17-27-23)18-30(2)3/h4-10,15,17H,11-14,16,18H2,1-3H3,(H,26,28,29)
InChIKeyXGUAAFPTSRWJFI-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.82
Rot. Bonds7

About [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone

[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone (PubChem CID 166207538) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone
PubChem CID166207538
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone
SMILESCc1ccnc(NCc2cccc(C(=O)N3CCN(c4ccc(CN(C)C)cn4)CC3)c2)n1
InChIInChI=1S/C25H31N7O/c1-19-9-10-26-25(29-19)28-16-20-5-4-6-22(15-20)24(33)32-13-11-31(12-14-32)23-8-7-21(17-27-23)18-30(2)3/h4-10,15,17H,11-14,16,18H2,1-3H3,(H,26,28,29)
InChIKeyXGUAAFPTSRWJFI-UHFFFAOYSA-N
XLogP2.82
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone with MolForge

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Related Compounds

[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 166235300
(7-chloro-8-methylquinolin-3-yl)-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 166402725
8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one
CID 166402697
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109327103
(4-ethylpiperazin-1-yl)-[2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109302527
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 166402719
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-3-yl)methanone
CID 166402671
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 166010057
2,3-dihydro-1H-indol-3-yl-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 166261507
1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 75467585

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
The IUPAC name of [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone (CID 166207538) is [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone.
What is the SMILES notation for [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
The canonical SMILES for [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone is Cc1ccnc(NCc2cccc(C(=O)N3CCN(c4ccc(CN(C)C)cn4)CC3)c2)n1.
What is the InChIKey of [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
The InChIKey is XGUAAFPTSRWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-19-9-10-26-25(29-19)28-16-20-5-4-6-22(15-20)24(33)32-13-11-31(12-14-32)23-8-7-21(17-27-23)18-30(2)3/h4-10,15,17H,11-14,16,18H2,1-3H3,(H,26,28,29).
What are the key properties of [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone?
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone has a molecular weight of 445.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-[3-[[(4-methylpyrimidin-2-yl)amino]methyl]phenyl]methanone is sourced from PubChem (CID 166207538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).