4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one

C24H30N6O2 — CID 118660483

IUPAC4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one
SMILESCC(=O)N1c2ccc(N3CCN(C)C(=O)C3)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C24H30N6O2/c1-15-22(27-24-25-9-4-10-26-24)19-13-18(29-12-11-28(3)21(32)14-29)7-8-20(19)30(16(2)31)23(15)17-5-6-17/h4,7-10,13,15,17,22-23H,5-6,11-12,14H2,1-3H3,(H,25,26,27)/t15-,22-,23-/m1/s1
InChIKeyOEUGDANWHDXUQC-DURYTUKUSA-N
MW434.54 g/mol
LogP2.69
Rot. Bonds4

About 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one

4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one (PubChem CID 118660483) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one
PubChem CID118660483
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one
SMILESCC(=O)N1c2ccc(N3CCN(C)C(=O)C3)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C24H30N6O2/c1-15-22(27-24-25-9-4-10-26-24)19-13-18(29-12-11-28(3)21(32)14-29)7-8-20(19)30(16(2)31)23(15)17-5-6-17/h4,7-10,13,15,17,22-23H,5-6,11-12,14H2,1-3H3,(H,25,26,27)/t15-,22-,23-/m1/s1
InChIKeyOEUGDANWHDXUQC-DURYTUKUSA-N
XLogP2.69
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one (CID 118660483) is 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one is CC(=O)N1c2ccc(N3CCN(C)C(=O)C3)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one?
The InChIKey is OEUGDANWHDXUQC-DURYTUKUSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-15-22(27-24-25-9-4-10-26-24)19-13-18(29-12-11-28(3)21(32)14-29)7-8-20(19)30(16(2)31)23(15)17-5-6-17/h4,7-10,13,15,17,22-23H,5-6,11-12,14H2,1-3H3,(H,25,26,27)/t15-,22-,23-/m1/s1.
What are the key properties of 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one?
4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one has a molecular weight of 434.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 118660483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).