1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one

C25H32N8O — CID 146689349

IUPAC1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one
SMILES[H]/N=C/c1nc(N2CCN(CC)C(=O)C2)nc(NC(C)c2cnc3ccccc3c2)c1NC(C)C
InChIInChI=1S/C25H32N8O/c1-5-32-10-11-33(15-22(32)34)25-30-21(13-26)23(28-16(2)3)24(31-25)29-17(4)19-12-18-8-6-7-9-20(18)27-14-19/h6-9,12-14,16-17,26,28H,5,10-11,15H2,1-4H3,(H,29,30,31)/b26-13+
InChIKeyQFALAZYKIHDSLS-LGJNPRDNSA-N
MW460.59 g/mol
LogP3.68
Rot. Bonds8

About 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one

1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one (PubChem CID 146689349) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one
PubChem CID146689349
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one
SMILES[H]/N=C/c1nc(N2CCN(CC)C(=O)C2)nc(NC(C)c2cnc3ccccc3c2)c1NC(C)C
InChIInChI=1S/C25H32N8O/c1-5-32-10-11-33(15-22(32)34)25-30-21(13-26)23(28-16(2)3)24(31-25)29-17(4)19-12-18-8-6-7-9-20(18)27-14-19/h6-9,12-14,16-17,26,28H,5,10-11,15H2,1-4H3,(H,29,30,31)/b26-13+
InChIKeyQFALAZYKIHDSLS-LGJNPRDNSA-N
XLogP3.68
TPSA110.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-2-one
CID 142317276
1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 142317244
1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393388
(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
CID 174592614
1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393320
1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium
CID 158398831
4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 138502920
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393400
1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393328
3-(4-chloropentan-2-yl)quinoline
CID 64721460
1-butan-2-yl-5-chloro-N-[(1R)-1-quinolin-3-ylethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 134393394

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one (CID 146689349) is 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one is [H]/N=C/c1nc(N2CCN(CC)C(=O)C2)nc(NC(C)c2cnc3ccccc3c2)c1NC(C)C.
What is the InChIKey of 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one?
The InChIKey is QFALAZYKIHDSLS-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H32N8O/c1-5-32-10-11-33(15-22(32)34)25-30-21(13-26)23(28-16(2)3)24(31-25)29-17(4)19-12-18-8-6-7-9-20(18)27-14-19/h6-9,12-14,16-17,26,28H,5,10-11,15H2,1-4H3,(H,29,30,31)/b26-13+.
What are the key properties of 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one?
1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one has a molecular weight of 460.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-methanimidoyl-5-(propan-2-ylamino)-6-(1-quinolin-3-ylethylamino)pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 146689349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).