4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine

C24H28Cl2FN7 — CID 142990769

IUPAC4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
SMILESC[C@H]1CN(C2N=CC=NC2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C24H28Cl2FN7/c1-15-4-3-9-34(15)24-30-20(17-5-6-19(27)18(25)12-17)13-21(31-24)33-11-10-32(14-16(33)2)23-22(26)28-7-8-29-23/h5-8,12-13,15-16,22-23H,3-4,9-11,14H2,1-2H3/t15-,16-,22?,23?/m0/s1
InChIKeyIKIOQEJEWNEITQ-MTPGRUBUSA-N
MW504.44 g/mol
LogP4.48
Rot. Bonds4

About 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine

4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine (PubChem CID 142990769) has the molecular formula C24H28Cl2FN7 and a molecular weight of 504.44 g/mol. Its IUPAC name is 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
PubChem CID142990769
Molecular FormulaC24H28Cl2FN7
Molecular Weight504.44 g/mol
Exact Mass503.18
IUPAC Name4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
SMILESC[C@H]1CN(C2N=CC=NC2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C24H28Cl2FN7/c1-15-4-3-9-34(15)24-30-20(17-5-6-19(27)18(25)12-17)13-21(31-24)33-11-10-32(14-16(33)2)23-22(26)28-7-8-29-23/h5-8,12-13,15-16,22-23H,3-4,9-11,14H2,1-2H3/t15-,16-,22?,23?/m0/s1
InChIKeyIKIOQEJEWNEITQ-MTPGRUBUSA-N
XLogP4.48
TPSA60.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine (CID 142990769) is 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine is C[C@H]1CN(C2N=CC=NC2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCC[C@@H]2C)n1.
What is the InChIKey of 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
The InChIKey is IKIOQEJEWNEITQ-MTPGRUBUSA-N. The full InChI is InChI=1S/C24H28Cl2FN7/c1-15-4-3-9-34(15)24-30-20(17-5-6-19(27)18(25)12-17)13-21(31-24)33-11-10-32(14-16(33)2)23-22(26)28-7-8-29-23/h5-8,12-13,15-16,22-23H,3-4,9-11,14H2,1-2H3/t15-,16-,22?,23?/m0/s1.
What are the key properties of 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine?
4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine has a molecular weight of 504.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(3-chloro-2,3-dihydropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 142990769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).